N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 622716
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1nc(sc1)C(C)C)C)cc(cc2)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N(Cc1csc(n1)C(C)C)C)cc(cc2)C
• InChI: InChI=1S/C19H23N3O2S/c1-11(2)19-20-13(10-25-19)9-22(4)17(23)8-15-14-7-12(3)5-6-16(14)21-18(15)24/h5-7,10-11,15H,8-9H2,1-4H3,(H,21,24)
• InChIKey: AOKWELKTYNHWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.868913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7239244
• LogD (pH = 7.4): 2.72451
• Log P: 2.724519
• 摩尔折射率: 100.0235 cm^3
• 极化性: 37.63812 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5