1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 732508
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: n1(c(=O)n(c2c1ccc(c2)C(=O)O)CCCN(C)C)Cc1c(F)cccc1F
• Canonical SMILES: CN(CCCn1c2cc(ccc2n(c1=O)Cc1c(F)cccc1F)C(=O)O)C
• InChI: InChI=1S/C20H21F2N3O3/c1-23(2)9-4-10-24-18-11-13(19(26)27)7-8-17(18)25(20(24)28)12-14-15(21)5-3-6-16(14)22/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,26,27)
• InChIKey: GJEGZZOCJBPRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-3-[3-(dimethylamino)propyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(2,6-difluorobenzyl)-3-[3-(dimethylamino)propyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9718602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2442293
• LogD (pH = 7.4): 0.2369052
• Log P: 0.25088763
• 摩尔折射率: 101.4127 cm^3
• 极化性: 37.670654 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.49
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 7