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

• ChemBase编号: 431820
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: c1(c(Oc2c(CNC(=O)CC3NC(=O)CC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: Cc1ccc(c(c1F)F)Oc1ncccc1CNC(=O)CC1CCC(=O)N1
• InChI: InChI=1S/C19H19F2N3O3/c1-11-4-6-14(18(21)17(11)20)27-19-12(3-2-8-22-19)10-23-16(26)9-13-5-7-15(25)24-13/h2-4,6,8,13H,5,7,9-10H2,1H3,(H,23,26)(H,24,25)
• InChIKey: WXJXDCXMHSRKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.557514 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
• Acid pKa: 13.214756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0122037
• LogD (pH = 7.4): 2.0122566
• Log P: 2.012258
• 摩尔折射率: 93.915 cm^3

Provided by Chembridge

• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.59