N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-6-hydroxybenzamide

• ChemBase编号: 408465
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c(F)cccc1O)C
• Canonical SMILES: O=C(c1c(O)cccc1F)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H16FN3O3/c1-20-12-7-6-10(8-13(12)21(2)17(20)24)9-19-16(23)15-11(18)4-3-5-14(15)22/h3-8,22H,9H2,1-2H3,(H,19,23)
• InChIKey: JOEZYGYFVWINCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-fluoro-6-hydroxybenzamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-fluoro-6-hydroxybenzamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-fluoro-6-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 7.413814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.518111
• LogD (pH = 7.4): 2.2323987
• Log P: 2.5233343
• 摩尔折射率: 87.0116 cm^3
• 极化性: 32.05027 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.21
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3