5-cyclohexaneamido-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 858311
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C28H34N4O4/c1-35-14-12-32-18-30-24-16-21(31-27(33)20-8-3-2-4-9-20)15-23(26(24)32)28(34)29-17-25-22-10-6-5-7-19(22)11-13-36-25/h5-7,10,15-16,18,20,25H,2-4,8-9,11-14,17H2,1H3,(H,29,34)(H,31,33)
• InChIKey: IZCLLGMIQTZVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.568935
• LogD (pH = 7.4): 3.6379101
• Log P: 3.6388867
• 摩尔折射率: 139.5849 cm^3
• 极化性: 53.816254 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.05
• LOG S: -6.85
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7