tert-Butyl {4-[[4'-(acetyl-methyl-amino)-4-methoxy-biphenyl-3-ylmethyl]-(3-chloro-4,7-difluoro-benzo[b]thiophene-2-carbonyl)-amino]-cyclohexyl}-methyl-carbamate (HCID 59683537)

基本情報

標準SMILES: COc1ccc(-c2ccc(N(C)C(C)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIKey: ZXDHFMKCQIVNPD-UHFFFAOYSA-N
分子式: C38H42ClF2N3O5S
平均分子量: 726.3 g/mol
単同位体質量: 725.2501766

名称と識別子

優先名称: tert-Butyl {4-[[4'-(acetyl-methyl-amino)-4-methoxy-biphenyl-3-ylmethyl]-(3-chloro-4,7-difluoro-benzo[b]thiophene-2-carbonyl)-amino]-cyclohexyl}-methyl-carbamate
IUPAC: tert-butyl N-[4-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl-(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-N-methylcarbamate

名称と別名

SCHEMBL12678454ZXDHFMKCQIVNPD-UHFFFAOYSA-Ntert-Butyl {4-[[4'-(acetyl-methyl-amino)-4-methoxy-biphenyl-3-ylmethyl]-(3-chloro-4,7-difluoro-benzo[b]thiophene-2-carbonyl)-amino]-cyclohexyl}-methyl-carbamatetert-Butyl{4-[[4'(acetyl-methyl-amino)-4-methoxy-biphenyl-3-ylmethyl]-(3-chloro-4,7-difluoro-benzo[b]thiophene-2-carbonyl)-amino]-cyclohexyl}-methyl-carbamate

データベース識別子

PubChem CID: 59683537

物性

構造計算による物性

XLogP: 8.2
極性表面積: 108 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 10
重原子数: 50
形式電荷: 0
複雑度: 1,180

化合物ノート

読み込み中…