N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 367711
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: c1(c(CNC(=O)CCN2OCCC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(cc1F)F)CCN1CCCO1
• InChI: InChI=1S/C18H19F2N3O3/c19-14-4-5-16(15(20)11-14)26-18-13(3-1-7-21-18)12-22-17(24)6-9-23-8-2-10-25-23/h1,3-5,7,11H,2,6,8-10,12H2,(H,22,24)
• InChIKey: CCZHFIXWMRWRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.707865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7101089
• LogD (pH = 7.4): 1.7103449
• Log P: 1.710348
• 摩尔折射率: 90.7824 cm^3
• 极化性: 34.779064 Å^3
• 极化表面积: 63.69 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: 2.22
• LOG S: -2.94
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7