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

• ChemBase编号: 396181
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1Cc3c(C1)cccc3)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-27-10-9-24-19-8-7-16(13-18(19)23-21(24)26)20(25)22-17-11-14-5-3-4-6-15(14)12-17/h3-8,13,17H,2,9-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: FNZGJCWZJUAPFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.739426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6873472
• LogD (pH = 7.4): 2.6873455
• Log P: 2.6873474
• 摩尔折射率: 105.2253 cm^3
• 极化性: 39.04043 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: 2.7
• LOG S: -4.44
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6