N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 480537
• 分子式: C21H21ClN2O2S
• 平均质量: 400.92164
• 单一同位素质量: 400.1012266
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)CCSC)Cl
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H21ClN2O2S/c1-27-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)26-17)13-2-3-19-14(8-13)4-6-23-19/h2-4,6,8-9,11,17,23H,5,7,10,12H2,1H3,(H,24,25)
• InChIKey: AXYLWJIVSBBCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.013493
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3452682
• LogD (pH = 7.4): 4.3452682
• Log P: 4.3452682
• 摩尔折射率: 111.0033 cm^3
• 极化性: 45.45881 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.96
• LOG S: -6.88
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 5