N-(1-hydroxybutan-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 713545
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: CCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1cccnc1)CO
• InChI: InChI=1S/C21H25N3O2/c1-4-17(13-25)24(12-16-6-5-9-22-11-16)21(26)20-15(3)18-10-14(2)7-8-19(18)23-20/h5-11,17,23,25H,4,12-13H2,1-3H3
• InChIKey: DXZVOZIGJMXGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.713965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0003898
• LogD (pH = 7.4): 3.0716307
• Log P: 3.0726402
• 摩尔折射率: 103.667 cm^3
• 极化性: 40.42999 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.07
• LOG S: -3.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6