1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 675480
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1ccc(F)cc1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H22FN3O3/c1-3-27-11-10-24-18-9-6-15(12-17(18)22-20(24)26)19(25)23(2)13-14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: QWWVJEXMXCHLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-ethoxyethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-ethoxyethyl)-N-(4-fluorobenzyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6654086
• LogD (pH = 7.4): 2.6654067
• Log P: 2.6654086
• 摩尔折射率: 102.6036 cm^3
• 极化性: 37.623344 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7