基本情報
- 標準SMILES
CCN1c2ncc(COc3ccc(O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21- InChIKey
VSOOMDQCUKVIFC-UHFFFAOYSA-N- 分子式
- C21H19ClN4O3
- 平均分子量
- 410.9 g/mol
名称と識別子
- 優先名称
- 5-Chloro-2-ethyl-13-(4-hydroxyphenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
- IUPAC
- 5-chloro-2-ethyl-13-[(4-hydroxyphenoxy)methyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
名称と別名
CHEMBL99644BDBM2031SCHEMBL6967095VSOOMDQCUKVIFC-UHFFFAOYSA-N2,8-disubstituted dipyridodiazepinone 112-chloro-11-ethyl-8-[(4-hydroxyphenoxy)methyl]-5-methyl-dipyrido[[?],[?]][1,4]diazepin-6-one2-Chloro-5,11-dihydro-11-ethyl-8-(4-hydroxyphenyloxy)-methyl-5-methyl-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one2-chloro-5,11-dihydro-11-ethyl-8-(4-hydroxyphenyloxy)methyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one5-chloro-2-ethyl-13-(4-hydroxyphenoxymethyl)-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one8-(4-Hydroxyphenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
データベース識別子
- PubChem CID
- 470678
- ChEMBL
CHEMBL99644
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 78.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 4
- 重原子数
- 29
- 形式電荷
- 0
- 複雑度
- 574
関連反応
1 件
化合物ノート
読み込み中…