N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 406911
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: c1(c(Oc2c(CNC(=O)CCN3OCCC3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccc(c(c1F)F)C)CCN1CCCO1
• InChI: InChI=1S/C19H21F2N3O3/c1-13-5-6-15(18(21)17(13)20)27-19-14(4-2-8-22-19)12-23-16(25)7-10-24-9-3-11-26-24/h2,4-6,8H,3,7,9-12H2,1H3,(H,23,25)
• InChIKey: QTCCCHWALNEIJZ-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}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.819714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2235312
• LogD (pH = 7.4): 2.2237663
• Log P: 2.2237694
• 摩尔折射率: 95.8236 cm^3
• 极化性: 36.53127 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: 2.65
• LOG S: -3.38
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7