N-(2-methoxyethyl)-3,5,7-trimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 668362
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-14-11-15(2)19-18(12-14)16(3)20(23-19)21(25)24(9-10-26-4)13-17-7-5-6-8-22-17/h5-8,11-12,23H,9-10,13H2,1-4H3
• InChIKey: BBOPHTRXLBIRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,5,7-trimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,5,7-trimethyl-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-3,5,7-trimethyl-N-(2-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3538911
• LogD (pH = 7.4): 3.3713353
• Log P: 3.3715625
• 摩尔折射率: 103.9944 cm^3
• 极化性: 40.426132 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.68
• LOG S: -1.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6