4-chloro-3-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 750031
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: n1c(c(sc1CC)CNC(=O)Nc1cc(C(=O)NC)ccc1Cl)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCc1sc(nc1C)CC)Cl
• InChI: InChI=1S/C16H19ClN4O2S/c1-4-14-20-9(2)13(24-14)8-19-16(23)21-12-7-10(15(22)18-3)5-6-11(12)17/h5-7H,4,8H2,1-3H3,(H,18,22)(H2,19,21,23)
• InChIKey: VTAWGIYVDQABSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 4-chloro-3-({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 4-chloro-3-[({[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]amino}carbonyl)amino]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.006111
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2488694
• LogD (pH = 7.4): 2.2500978
• Log P: 2.2501237
• 摩尔折射率: 96.5385 cm^3
• 极化性: 35.724285 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5