2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 531652
• 分子式: C16H20ClN5O2S
• 平均质量: 381.8803
• 单一同位素质量: 381.10262359
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)NCCSc2n(ccn2)C)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C16H20ClN5O2S/c1-21(2)14(23)12-5-4-11(10-13(12)17)20-15(24)18-7-9-25-16-19-6-8-22(16)3/h4-6,8,10H,7,9H2,1-3H3,(H2,18,20,24)
• InChIKey: JKLRVHJCPFRWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-4-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N,N-dimethyl-4-{[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.766247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7851936
• LogD (pH = 7.4): 1.9599442
• Log P: 1.9628325
• 摩尔折射率: 102.5469 cm^3
• 极化性: 37.890526 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6