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

• ChemBase编号: 728793
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(F)ccc1)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O3/c1-2-26-9-8-23-17-7-6-14(11-16(17)22-19(23)25)18(24)21-12-13-4-3-5-15(20)10-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: FPVQLUDPJVSJRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.737051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4417324
• LogD (pH = 7.4): 2.4417307
• Log P: 2.4417326
• 摩尔折射率: 97.7069 cm^3
• 极化性: 35.791485 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: 2.53
• LOG S: -3.83
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7