N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 760895
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)18-20-15(12-25-18)10-21(3)17(23)11-22-9-8-14-6-4-5-7-16(14)19(22)24/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: KRDOOABGCUOCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-oxo-1,2-dihydroisoquinolin-2-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-(1-oxoisoquinolin-2-yl)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1-oxoisoquinolin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.265287
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4970288
• LogD (pH = 7.4): 2.4976158
• Log P: 2.4976232
• 摩尔折射率: 98.9736 cm^3
• 极化性: 37.34096 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5