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

• ChemBase编号: 612584
• 分子式: C19H16F2N2O2S
• 平均质量: 374.4043464
• 单一同位素质量: 374.0900552
• SMILES: c1(c(CNC(=O)CCc2cscc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CCc1cscc1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N2O2S/c20-16-5-4-15(10-17(16)21)25-19-14(2-1-8-22-19)11-23-18(24)6-3-13-7-9-26-12-13/h1-2,4-5,7-10,12H,3,6,11H2,(H,23,24)
• InChIKey: CBGYNIDVDFBWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.676436
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1396227
• LogD (pH = 7.4): 4.1396866
• Log P: 4.1396875
• 摩尔折射率: 95.2341 cm^3
• 极化性: 35.978764 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.69
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7