N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-methylbenzamide

• ChemBase编号: 727806
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(c(CNC(=O)c2c(c(O)ccc2)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccc(c1C)O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N2O3/c1-12-15(5-2-6-18(12)25)19(26)24-11-13-4-3-9-23-20(13)27-14-7-8-16(21)17(22)10-14/h2-10,25H,11H2,1H3,(H,24,26)
• InChIKey: MASUAFHJGYSBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-methylbenzamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-methylbenzamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-hydroxy-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.282585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1442313
• LogD (pH = 7.4): 4.1387467
• Log P: 4.1443677
• 摩尔折射率: 96.498 cm^3
• 极化性: 35.789024 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.4
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5