N-(cyclohexylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide

• ChemBase编号: 328651
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: n1(nnnc1)c1cc(c2c(c(c(cc2)OC)OC)OC)cc(C(=O)NCC2CCCCC2)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C24H29N5O4/c1-31-21-10-9-20(22(32-2)23(21)33-3)17-11-18(13-19(12-17)29-15-26-27-28-29)24(30)25-14-16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,25,30)
• InChIKey: OUWXFQXQONYRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• IUPAC传统名: N-(cyclohexylmethyl)-3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzamide
• 别名: N-(cyclohexylmethyl)-2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 15.141297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.373481
• LogD (pH = 7.4): 3.3734813
• Log P: 3.3734813
• 摩尔折射率: 127.2388 cm^3
• 极化性: 49.15452 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.22
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 5