N-ethyl-3-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 507026
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCc1c[nH]c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C19H21N3O/c1-2-22(14-15-9-11-20-12-10-15)19(23)8-7-16-13-21-18-6-4-3-5-17(16)18/h3-6,9-13,21H,2,7-8,14H2,1H3
• InChIKey: CZZXKNLVYNUARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-3-(1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.548739
• LogD (pH = 7.4): 2.6567233
• Log P: 2.6583428
• 摩尔折射率: 91.873 cm^3
• 极化性: 36.52376 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6