N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 318383
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1cc2c(n1C)c(C)ccc2)C)C
• InChI: InChI=1S/C19H23N3OS/c1-11-8-7-9-15-10-16(22(6)18(11)15)19(23)21(5)12(2)17-13(3)24-14(4)20-17/h7-10,12H,1-6H3
• InChIKey: AVAXYDUCBSZMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,7-trimethylindole-2-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,1,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8262434
• LogD (pH = 7.4): 3.829485
• Log P: 3.8295264
• 摩尔折射率: 99.1214 cm^3
• 极化性: 38.305748 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3