N-[cyclopropyl(pyridin-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

• ChemBase编号: 700427
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(C(=O)N(C(C2CC2)c2ncccc2)C)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N(C(c1ccccn1)C1CC1)C)c(n2C)C
• InChI: InChI=1S/C22H25N3O2/c1-14-20(17-13-16(27-4)10-11-19(17)24(14)2)22(26)25(3)21(15-8-9-15)18-7-5-6-12-23-18/h5-7,10-13,15,21H,8-9H2,1-4H3
• InChIKey: SEQWJRUVSVXZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(pyridin-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[cyclopropyl(pyridin-2-yl)methyl]-5-methoxy-N,1,2-trimethylindole-3-carboxamide
• 别名: N-[cyclopropyl(pyridin-2-yl)methyl]-5-methoxy-N,1,2-trimethyl-1H-indole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2023456
• LogD (pH = 7.4): 3.216193
• Log P: 3.2163725
• 摩尔折射率: 106.1467 cm^3
• 极化性: 41.593063 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.13
• LOG S: -2.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5