N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase编号: 843150
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C)c1ccccn1
• InChI: InChI=1S/C21H25N3O2/c1-13-9-10-14(2)19-18(13)15(3)20(23-19)21(25)24(4)17(12-26-5)16-8-6-7-11-22-16/h6-11,17,23H,12H2,1-5H3
• InChIKey: QIYVAMUYONUIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.188616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5711734
• LogD (pH = 7.4): 3.5833611
• Log P: 3.583519
• 摩尔折射率: 103.7397 cm^3
• 极化性: 40.425873 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5