2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase编号: 423638
• 分子式: C14H18ClN7O2S
• 平均质量: 383.85642
• 单一同位素质量: 383.09312153
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(c(C(=O)N(C)C)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H18ClN7O2S/c1-21(2)12(23)10-5-4-9(8-11(10)15)17-13(24)16-6-7-25-14-18-19-20-22(14)3/h4-5,8H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: JVCXDKHUHGKWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-chloro-N,N-dimethyl-4-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• 别名: 2-chloro-N,N-dimethyl-4-{[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.766247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2370923
• LogD (pH = 7.4): 1.2370905
• Log P: 1.2370923
• 摩尔折射率: 112.172 cm^3
• 极化性: 36.242332 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.42
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6