2-amino-1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 331874
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)C(N)(C)C)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2,23)21(25)24-13-14-26-19(16-24)15-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16,23H2,1-2H3
• InChIKey: OGRJZASXYFGYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[2-(2,2-diphenylethyl)morpholin-4-yl]-2-methylpropan-1-one
• 别名: 1-[2-(2,2-diphenylethyl)-4-morpholinyl]-2-methyl-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43374914
• LogD (pH = 7.4): 1.9612446
• Log P: 3.2142568
• 摩尔折射率: 104.1831 cm^3
• 极化性: 40.974716 Å^3
• 极化表面积: 55.56 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: 3.69
• LOG S: -4.92
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5