2-(2,2-diphenylethyl)-4-(5-methyl-1,2-oxazole-3-carbonyl)morpholine

• ChemBase编号: 748247
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-17-14-22(24-28-17)23(26)25-12-13-27-20(16-25)15-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14,20-21H,12-13,15-16H2,1H3
• InChIKey: AFOQVQWMULGHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-(5-methyl-1,2-oxazole-3-carbonyl)morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-(5-methyl-1,2-oxazole-3-carbonyl)morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(5-methyl-3-isoxazolyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.940988
• LogD (pH = 7.4): 3.940988
• Log P: 3.940988
• 摩尔折射率: 108.5064 cm^3
• 极化性: 41.038757 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5