5-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 325517
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C21H25N3O3/c1-13-11-22-17(14(2)20(13)27-6)12-23(3)21(25)19-10-15-9-16(26-5)7-8-18(15)24(19)4/h7-11H,12H2,1-6H3
• InChIKey: XWLICNJDOAXXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,1-dimethylindole-2-carboxamide
• 别名: 5-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8628856
• LogD (pH = 7.4): 2.7565753
• Log P: 2.8134503
• 摩尔折射率: 105.7328 cm^3
• 极化性: 41.070557 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5