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

• ChemBase编号: 707891
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O2S/c1-10(2)17-20-12(9-24-17)8-21(4)18(23)15-11(3)19-13-6-5-7-14(22)16(13)15/h9-10,19H,5-8H2,1-4H3
• InChIKey: RKDCHDXSUFSSIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.899341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4533865
• LogD (pH = 7.4): 2.4539614
• Log P: 2.453981
• 摩尔折射率: 96.0794 cm^3
• 极化性: 35.851303 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 0.81
• LOG S: -2.41
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4