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

• ChemBase编号: 556251
• 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)N(C1CCCCCC1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-3-26-13-12-23-18-11-10-15(14-17(18)21-20(23)25)19(24)22(2)16-8-6-4-5-7-9-16/h10-11,14,16H,3-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: KYPBTBVZAQYURX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.744563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0420725
• LogD (pH = 7.4): 3.0420709
• Log P: 3.0420728
• 摩尔折射率: 103.3898 cm^3
• 极化性: 38.663025 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6