5-cyclohexaneamido-N-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 754429
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(C(=O)NC2Cc3c(C2)cccc3)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N4O3/c1-34-12-11-31-17-28-24-16-22(29-26(32)18-7-3-2-4-8-18)15-23(25(24)31)27(33)30-21-13-19-9-5-6-10-20(19)14-21/h5-6,9-10,15-18,21H,2-4,7-8,11-14H2,1H3,(H,29,32)(H,30,33)
• InChIKey: SSHWUJCIAWTZMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9047549
• LogD (pH = 7.4): 3.9735498
• Log P: 3.9745233
• 摩尔折射率: 133.2964 cm^3
• 极化性: 51.363983 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.3
• LOG S: -6.98
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6