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

• ChemBase编号: 592272
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: N1(C(=O)CCC1)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N3O3/c19-14-6-5-13(9-15(14)20)26-18-12(3-1-7-21-18)10-22-16(24)11-23-8-2-4-17(23)25/h1,3,5-7,9H,2,4,8,10-11H2,(H,22,24)
• InChIKey: XRMWTWCEJHXURC-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-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.393186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4256678
• LogD (pH = 7.4): 1.4257315
• Log P: 1.4257329
• 摩尔折射率: 89.4009 cm^3
• 极化性: 33.805725 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6