N-ethyl-1,7-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 362743
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1ccncc1
• InChI: InChI=1S/C19H21N3O/c1-4-22(13-15-8-10-20-11-9-15)19(23)17-12-16-7-5-6-14(2)18(16)21(17)3/h5-12H,4,13H2,1-3H3
• InChIKey: ZMXFZKRBYHONIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1,7-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-1,7-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: N-ethyl-1,7-dimethyl-N-(4-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7811067
• LogD (pH = 7.4): 2.889088
• Log P: 2.8907075
• 摩尔折射率: 93.036 cm^3
• 极化性: 36.14486 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4