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

• ChemBase编号: 567035
• 分子式: C20H16F2N2O3
• 平均质量: 370.3494464
• 单一同位素质量: 370.11289882
• SMILES: c1(c(CNC(=O)Cc2c(O)cccc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F2N2O3/c21-16-8-7-15(11-17(16)22)27-20-14(5-3-9-23-20)12-24-19(26)10-13-4-1-2-6-18(13)25/h1-9,11,25H,10,12H2,(H,24,26)
• InChIKey: MQTZMHSXLHPAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.610976
• LogD (pH = 7.4): 3.6055365
• Log P: 3.6111114
• 摩尔折射率: 95.5082 cm^3
• 极化性: 36.06656 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.18
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6