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

• ChemBase编号: 520569
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O2S/c1-11(2)16-18-12(10-24-16)8-20(3)15(22)9-21-14-7-5-4-6-13(14)19-17(21)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)
• InChIKey: YWRBJQFGWYQIDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.87288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1395319
• LogD (pH = 7.4): 2.1401174
• Log P: 2.1401262
• 摩尔折射率: 93.7518 cm^3
• 极化性: 35.18079 Å^3
• 极化表面积: 65.54 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: 1.67
• LOG S: -3.14
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5