3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 503549
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O3/c1-18-12-13-22(24(28)26-18)25(29)27-14-15-30-21(17-27)16-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,21,23H,14-17H2,1H3,(H,26,28)
• InChIKey: SCSLUINJIGKJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[2-(2,2-diphenylethyl)-4-morpholinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1663773
• LogD (pH = 7.4): 3.1662085
• Log P: 3.16638
• 摩尔折射率: 118.9112 cm^3
• 极化性: 44.95525 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.38
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5