uspto-grants-2010_10 · 10.6084/m9.figshare.5104873.v1 · US07807690B2
查看![{2-[3-(t-butoxycarbonylaminomethyl)-4-cyanophenylimino]-2-(8-methoxy-4H-benzo[1,3]-dioxin-6-yl)-1-methylsulfanylethylidene}carbamic acid methyl ester 分子结构式](/api/mol/72311193/svg/360x280.svg)
HCID72311193
{2-[3-(t-butoxycarbonylaminomethyl)-4-cyanophenylimino]-2-(8-methoxy-4H-benzo[1,3]-dioxin-6-yl)-1-methylsulfanylethylidene}carbamic acid methyl ester
methyl 2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imino-2-(8-methoxy-4H-1,3-benzodioxin-6-yl)-N-methoxycarbonylethanimidothioate
C27H30N4O7S554.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)N=C(SC)C(=Nc1ccc(C#N)c(CNC(=O)OC(C)(C)C)c1)c1cc2c(c(OC)c1)OCOC2
- InChIKey
- FGHKKSVHZCOJNN-UHFFFAOYSA-N
- 分子式
- C27H30N4O7S
- 平均分子量
- 554.6 g/mol
- 单同位素质量
- 554.18352048
COMPUTED
结构计算性质
- XLogP
- 4.2
- 极性表面积
- 166 Ų
- 氢键供体
- 1
- 氢键受体
- 10
- 可旋转键
- 10
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 973
ALIASES
名称与别名
SCHEMBL2859847FGHKKSVHZCOJNN-UHFFFAOYSA-N{2-[3-(t-butoxycarbonylaminomethyl)-4-cyanophenylimino]-2-(8-methoxy-4H-benzo[1,3]-dioxin-6-yl)-1-methylsulfanylethylidene}carbamic acid methyl ester
REACTIONS
参与反应