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

• ChemBase编号: 491245
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CCCCCC1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-12-11-22-17-10-9-14(13-16(17)21-19(22)24)18(23)20-15-7-5-3-4-6-8-15/h9-10,13,15H,2-8,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: CKPADLOMUXHPCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.739556
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8183966
• LogD (pH = 7.4): 2.818395
• Log P: 2.8183968
• 摩尔折射率: 98.4931 cm^3
• 极化性: 36.825867 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.01
• LOG S: -4.47
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6