N-(2-methylphenyl)-3-oxo-3-(2-phenylmorpholin-4-yl)propanamide

• ChemBase编号: 638792
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCOC(C1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15-7-5-6-10-17(15)21-19(23)13-20(24)22-11-12-25-18(14-22)16-8-3-2-4-9-16/h2-10,18H,11-14H2,1H3,(H,21,23)
• InChIKey: RVDLPSPTNQFPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-3-(2-phenylmorpholin-4-yl)propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-3-(2-phenylmorpholin-4-yl)propanamide
• 别名: N-(2-methylphenyl)-3-oxo-3-(2-phenylmorpholin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.12553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8227553
• LogD (pH = 7.4): 2.8227544
• Log P: 2.8227553
• 摩尔折射率: 97.2792 cm^3
• 极化性: 36.94156 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4