1-(2-ethoxyethyl)-N-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 481717
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1oc(cc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C19H23N3O4/c1-3-25-11-10-22-17-7-5-14(12-16(17)21-19(22)24)18(23)20-9-8-15-6-4-13(2)26-15/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FRWNOQJOOZSFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.738119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6187981
• LogD (pH = 7.4): 1.6187965
• Log P: 1.6187984
• 摩尔折射率: 99.8965 cm^3
• 极化性: 36.599045 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.0
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 8