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

• ChemBase编号: 735949
• 分子式: C21H18F2N2O3
• 平均质量: 384.3760264
• 单一同位素质量: 384.12854889
• SMILES: c1(c(CNC(=O)Cc2ccc(cc2)CO)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: OCc1ccc(cc1)CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H18F2N2O3/c22-18-8-7-17(11-19(18)23)28-21-16(2-1-9-24-21)12-25-20(27)10-14-3-5-15(13-26)6-4-14/h1-9,11,26H,10,12-13H2,(H,25,27)
• InChIKey: RYWRZJGEWVXETE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.670469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.147262
• LogD (pH = 7.4): 3.147326
• Log P: 3.1473272
• 摩尔折射率: 100.3432 cm^3
• 极化性: 37.90547 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 1.73
• LOG S: -3.48
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7