1-(2-ethoxyethyl)-N-[(1-methylcyclohexyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 732275
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1(C)CCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(C)CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-3-26-12-11-23-17-8-7-15(13-16(17)22-19(23)25)18(24)21-14-20(2)9-5-4-6-10-20/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NFVKHNMRFBPOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(1-methylcyclohexyl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(1-methylcyclohexyl)methyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-[(1-methylcyclohexyl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0668414
• LogD (pH = 7.4): 3.0668397
• Log P: 3.0668416
• 摩尔折射率: 103.021 cm^3
• 极化性: 38.663246 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.96
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7