N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 827579
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(CNC(=O)CCN2OCCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C19H22FN3O3/c20-16-7-1-2-8-17(16)26-19-15(6-5-10-21-19)14-22-18(24)9-12-23-11-3-4-13-25-23/h1-2,5-8,10H,3-4,9,11-14H2,(H,22,24)
• InChIKey: PRPTXAMZVQFSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.423846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.08427
• LogD (pH = 7.4): 2.0849996
• Log P: 2.0850089
• 摩尔折射率: 95.2106 cm^3
• 极化性: 36.873592 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.64
• LOG S: -3.12
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7