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

• ChemBase编号: 854432
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1c(c(F)ccc1)F)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C19H19F2N3O3/c1-2-27-9-8-24-16-7-6-12(10-15(16)23-19(24)26)18(25)22-11-13-4-3-5-14(20)17(13)21/h3-7,10H,2,8-9,11H2,1H3,(H,22,25)(H,23,26)
• InChIKey: GBZZOFGWRKFACZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.13

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.734936
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5844345
• LogD (pH = 7.4): 2.5844326
• Log P: 2.5844345
• 摩尔折射率: 97.9233 cm^3
• 极化性: 35.537544 Å^3
• 极化表面积: 70.67 Å^2