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

• ChemBase编号: 757568
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCC1(O)CCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H27N3O4/c1-2-26-11-10-22-16-7-6-14(12-15(16)21-18(22)24)17(23)20-13-19(25)8-4-3-5-9-19/h6-7,12,25H,2-5,8-11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: YJFLUYFICCVTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728203
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6074946
• LogD (pH = 7.4): 1.6074928
• Log P: 1.6074948
• 摩尔折射率: 100.074 cm^3
• 极化性: 37.47255 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 7