methyl 4-[2-(2,2-diphenylethyl)morpholin-4-yl]-4-oxobutanoate

• ChemBase编号: 619156
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: N1(C(=O)CCC(=O)OC)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-27-23(26)13-12-22(25)24-14-15-28-20(17-24)16-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3
• InChIKey: XKETXQXASZFANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1076133
• LogD (pH = 7.4): 3.1076133
• Log P: 3.1076133
• 摩尔折射率: 107.2786 cm^3
• 极化性: 42.03655 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7