5-cyclohexaneamido-1-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 640182
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C27H34N4O4/c1-34-15-14-31-18-29-24-17-21(30-26(32)20-6-4-3-5-7-20)16-23(25(24)31)27(33)28-13-12-19-8-10-22(35-2)11-9-19/h8-11,16-18,20H,3-7,12-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: NQHBQCJUWARYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.275498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.646956
• LogD (pH = 7.4): 3.7162156
• Log P: 3.7171965
• 摩尔折射率: 136.7798 cm^3
• 极化性: 52.7698 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.33
• LOG S: -6.62
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8