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

• ChemBase编号: 525497
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: Cc1nnsc1CN(C(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C15H16N4OS/c1-10-14(21-17-16-10)9-18(2)15(20)13-8-11-6-4-5-7-12(11)19(13)3/h4-8H,9H2,1-3H3
• InChIKey: JRQIDCWWDMIKBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0906968
• LogD (pH = 7.4): 2.0906978
• Log P: 2.0906978
• 摩尔折射率: 84.0767 cm^3
• 极化性: 32.090843 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3