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

• ChemBase编号: 828219
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(c(CNC(=O)CCc2cnccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CCc1cccnc1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-16-6-7-18(17(22)11-16)27-20-15(4-2-10-24-20)13-25-19(26)8-5-14-3-1-9-23-12-14/h1-4,6-7,9-12H,5,8,13H2,(H,25,26)
• InChIKey: OWDJAKJZMIONHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0496063
• LogD (pH = 7.4): 3.14025
• Log P: 3.141573
• 摩尔折射率: 95.9714 cm^3
• 极化性: 36.39316 Å^3
• 极化表面积: 64.11 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: 2.24
• LOG S: -4.99
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7