N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 657190
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCN2OCCC2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1Oc1c(C)cccc1C)CCN1CCCO1
• InChI: InChI=1S/C20H25N3O3/c1-15-6-3-7-16(2)19(15)26-20-17(8-4-10-21-20)14-22-18(24)9-12-23-11-5-13-25-23/h3-4,6-8,10H,5,9,11-14H2,1-2H3,(H,22,24)
• InChIKey: FDKCRTGGSMSWLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.215295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4515376
• LogD (pH = 7.4): 2.451784
• Log P: 2.451787
• 摩尔折射率: 100.432 cm^3
• 极化性: 38.876995 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: 3.13
• LOG S: -2.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7