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

• ChemBase编号: 314914
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)C(C)C)Cl
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H21ClN2O2/c1-12(2)21(25)24-11-17-9-15-8-16(22)10-18(20(15)26-17)13-3-4-19-14(7-13)5-6-23-19/h3-8,10,12,17,23H,9,11H2,1-2H3,(H,24,25)
• InChIKey: WWRNAMXGNNPXEQ-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}-2-methylpropanamide
• IUPAC传统名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• 别名: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.002539
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.530647
• LogD (pH = 7.4): 4.5306473
• Log P: 4.5306473
• 摩尔折射率: 103.1235 cm^3
• 极化性: 42.406673 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.74
• LOG S: -6.28
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3