N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 704784
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-9-11(3)23-14(20-9)7-8-18-17(22)15-10(2)19-12-5-4-6-13(21)16(12)15/h19H,4-8H2,1-3H3,(H,18,22)
• InChIKey: ZFTSWRPUQNCRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.952398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8684853
• LogD (pH = 7.4): 1.8695346
• Log P: 1.8696562
• 摩尔折射率: 91.737 cm^3
• 极化性: 33.939247 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.16
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4