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

• ChemBase编号: 527861
• 分子式: C25H29ClN4O3
• 平均质量: 468.97576
• 单一同位素质量: 468.19281849
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C25H29ClN4O3/c1-33-12-11-30-16-28-22-14-20(29-24(31)18-5-3-2-4-6-18)13-21(23(22)30)25(32)27-15-17-7-9-19(26)10-8-17/h7-10,13-14,16,18H,2-6,11-12,15H2,1H3,(H,27,32)(H,29,31)
• InChIKey: MUKUDNGUUIUSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273862
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1205606
• LogD (pH = 7.4): 4.189279
• Log P: 4.1902514
• 摩尔折射率: 130.3664 cm^3
• 极化性: 50.274094 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 5.0
• LOG S: -7.01
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7