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

• ChemBase编号: 403232
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(ccc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-26-10-9-23-18-8-7-16(12-17(18)22-20(23)25)19(24)21-13-15-6-4-5-14(2)11-15/h4-8,11-12H,3,9-10,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: XTYGAUGQHTUFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8124518
• LogD (pH = 7.4): 2.8124502
• Log P: 2.812452
• 摩尔折射率: 102.5317 cm^3
• 极化性: 37.85052 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.09
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7