4-[2-(2,2-diphenylethyl)morpholin-4-yl]-4-oxobutanamide

• ChemBase编号: 342922
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(=O)N)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)CC(c1ccccc1)c1ccccc1)CCC(=O)N
• InChI: InChI=1S/C22H26N2O3/c23-21(25)11-12-22(26)24-13-14-27-19(16-24)15-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H2,23,25)
• InChIKey: GSGCLLJDHCJCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,2-diphenylethyl)morpholin-4-yl]-4-oxobutanamide
• IUPAC传统名: 4-[2-(2,2-diphenylethyl)morpholin-4-yl]-4-oxobutanamide
• 别名: 4-[2-(2,2-diphenylethyl)-4-morpholinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.132696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1547766
• LogD (pH = 7.4): 2.1547766
• Log P: 2.1547766
• 摩尔折射率: 104.3317 cm^3
• 极化性: 40.638584 Å^3
• 极化表面积: 72.63 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.68
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7