3-(5-chloro-2-methoxyphenyl)-N-cyclohexyl-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 827159
• 分子式: C22H24ClN5O2
• 平均质量: 425.91126
• 单一同位素质量: 425.16185271
• SMILES: n1(nnnc1)c1cc(C(=O)N(C2CCCCC2)C)cc(c2c(ccc(c2)Cl)OC)c1
• Canonical SMILES: COc1ccc(cc1c1cc(cc(c1)n1cnnn1)C(=O)N(C1CCCCC1)C)Cl
• InChI: InChI=1S/C22H24ClN5O2/c1-27(18-6-4-3-5-7-18)22(29)16-10-15(11-19(12-16)28-14-24-25-26-28)20-13-17(23)8-9-21(20)30-2/h8-14,18H,3-7H2,1-2H3
• InChIKey: AJMGSJIOXPYHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxyphenyl)-N-cyclohexyl-N-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 3-(5-chloro-2-methoxyphenyl)-N-cyclohexyl-N-methyl-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 5'-chloro-N-cyclohexyl-2'-methoxy-N-methyl-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.201532
• LogD (pH = 7.4): 4.201532
• Log P: 4.201532
• 摩尔折射率: 119.2831 cm^3
• 极化性: 45.973873 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.78
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4