5-chloro-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 573715
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl)C
• InChI: InChI=1S/C21H21ClN2O2/c1-24(12-21(13-25)9-10-21)20(26)19-18(14-5-3-2-4-6-14)16-11-15(22)7-8-17(16)23-19/h2-8,11,23,25H,9-10,12-13H2,1H3
• InChIKey: ADLROCJGEHOPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.284173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.419078
• LogD (pH = 7.4): 3.4190733
• Log P: 3.4190784
• 摩尔折射率: 103.9496 cm^3
• 极化性: 42.146065 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5