6-methoxy-N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 636686
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)c1cc2c(n1C)cc(cc2)OC)C
• InChI: InChI=1S/C18H23N5O2/c1-5-8-23-12-19-20-17(23)11-21(2)18(24)16-9-13-6-7-14(25-4)10-15(13)22(16)3/h6-7,9-10,12H,5,8,11H2,1-4H3
• InChIKey: MJJUYZCZLSOUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: 6-methoxy-N,1-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]indole-2-carboxamide
• 别名: 6-methoxy-N,1-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-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): 1.1776124
• LogD (pH = 7.4): 1.177729
• Log P: 1.1777304
• 摩尔折射率: 98.5336 cm^3
• 极化性: 37.29974 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.68
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6