N'-(3-chloro-2-methylphenyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]propanediamide

• ChemBase编号: 721539
• 分子式: C16H18ClN3O2S
• 平均质量: 351.85102
• 单一同位素质量: 351.08082551
• SMILES: n1c(c(sc1C)CNC(=O)CC(=O)Nc1c(c(Cl)ccc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)Cl)NCc1sc(nc1C)C
• InChI: InChI=1S/C16H18ClN3O2S/c1-9-12(17)5-4-6-13(9)20-16(22)7-15(21)18-8-14-10(2)19-11(3)23-14/h4-6H,7-8H2,1-3H3,(H,18,21)(H,20,22)
• InChIKey: YVYJCYVEBKYICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-2-methylphenyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]propanediamide
• IUPAC传统名: N'-(3-chloro-2-methylphenyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]propanediamide
• 别名: N-(3-chloro-2-methylphenyl)-N'-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.083438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4059105
• LogD (pH = 7.4): 2.4075031
• Log P: 2.4075243
• 摩尔折射率: 92.4673 cm^3
• 极化性: 34.6864 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5