N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 348113
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-18-6-3-4-15(10-18)13-24-9-8-16(14-24)12-22-21(26)20-11-17-5-1-2-7-19(17)23-20/h1-7,10-11,16,23,25H,8-9,12-14H2,(H,22,26)
• InChIKey: GUJPTGSVANNTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.481764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28916284
• LogD (pH = 7.4): 1.4594831
• Log P: 2.3086264
• 摩尔折射率: 103.1599 cm^3
• 极化性: 40.435635 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -3.67
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5