N-(1-hydroxybutan-2-yl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 755287
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc2c(n1C)cccc2)Cc1ccccn1)CO
• InChI: InChI=1S/C20H23N3O2/c1-3-17(14-24)23(13-16-9-6-7-11-21-16)20(25)19-12-15-8-4-5-10-18(15)22(19)2/h4-12,17,24H,3,13-14H2,1-2H3
• InChIKey: DSLSCJLCQHQONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-methyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1-methyl-N-(pyridin-2-ylmethyl)indole-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-methyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.333287
• LogD (pH = 7.4): 2.3507183
• Log P: 2.3509455
• 摩尔折射率: 97.9591 cm^3
• 极化性: 38.66252 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.34
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6