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

• ChemBase编号: 705643
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CNC(=O)CCN2OCCC2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1C)CCN1CCCO1
• InChI: InChI=1S/C19H23N3O3/c1-15-6-2-3-8-17(15)25-19-16(7-4-10-20-19)14-21-18(23)9-12-22-11-5-13-24-22/h2-4,6-8,10H,5,9,11-14H2,1H3,(H,21,23)
• InChIKey: MZTUZRSFDITXOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9381158
• LogD (pH = 7.4): 1.9383625
• Log P: 1.9383656
• 摩尔折射率: 95.3908 cm^3
• 极化性: 37.112247 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: -2.49
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7