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

• ChemBase编号: 746337
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(c(CNC(=O)CCc2ncccc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CCc1ccccn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-17-8-7-16(12-18(17)22)27-20-14(4-3-11-24-20)13-25-19(26)9-6-15-5-1-2-10-23-15/h1-5,7-8,10-12H,6,9,13H2,(H,25,26)
• InChIKey: UHTSVWOLIWZLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.596588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9692643
• LogD (pH = 7.4): 3.0148728
• Log P: 3.015489
• 摩尔折射率: 95.5476 cm^3
• 极化性: 36.39145 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: 2.37
• LOG S: -5.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7