N-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 501812
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: C(=O)(N(Cc1nc(sc1)C)C)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C16H20N4O3S/c1-10(21)17-14-7-12(5-6-15(14)23-4)19-16(22)20(3)8-13-9-24-11(2)18-13/h5-7,9H,8H2,1-4H3,(H,17,21)(H,19,22)
• InChIKey: QQOXFXKQWSDKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.410216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99162406
• LogD (pH = 7.4): 0.99258804
• Log P: 0.9926044
• 摩尔折射率: 94.4568 cm^3
• 极化性: 34.777283 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.47
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5