N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 540329
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: c1(c(CNC(=O)CC2NC(=O)CC2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c19-12-3-5-15(14(20)8-12)26-18-11(2-1-7-21-18)10-22-17(25)9-13-4-6-16(24)23-13/h1-3,5,7-8,13H,4,6,9-10H2,(H,22,25)(H,23,24)
• InChIKey: NNOUKCAZOVONSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.181456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4987814
• LogD (pH = 7.4): 1.4988352
• Log P: 1.4988365
• 摩尔折射率: 88.8738 cm^3
• 极化性: 33.807846 Å^3
• 极化表面积: 80.32 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: -0.15
• LOG S: -3.02
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6