N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 574716
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(CNC(=O)CCC2C(=O)OCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1C)CCC1CCOC1=O
• InChI: InChI=1S/C20H22N2O4/c1-14-5-2-3-7-17(14)26-19-16(6-4-11-21-19)13-22-18(23)9-8-15-10-12-25-20(15)24/h2-7,11,15H,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: DWLUUUUFVVXZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.038847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7930682
• LogD (pH = 7.4): 2.7931325
• Log P: 2.7931335
• 摩尔折射率: 96.5201 cm^3
• 极化性: 37.509876 Å^3
• 极化表面积: 77.52 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7