2-(2,2-diphenylethyl)-4-(4-methylpyrimidine-5-carbonyl)morpholine

• ChemBase编号: 775379
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1CC(CC(c2ccccc2)c2ccccc2)OCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-18-23(15-25-17-26-18)24(28)27-12-13-29-21(16-27)14-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,15,17,21-22H,12-14,16H2,1H3
• InChIKey: BPCHOTNLFRLQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-(4-methylpyrimidine-5-carbonyl)morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-(4-methylpyrimidine-5-carbonyl)morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(4-methyl-5-pyrimidinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1988685
• LogD (pH = 7.4): 3.1988904
• Log P: 3.1988907
• 摩尔折射率: 113.5425 cm^3
• 极化性: 43.263702 Å^3
• 极化表面积: 55.32 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: 2.4
• LOG S: -4.07
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5