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

• ChemBase编号: 784419
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O2/c1-18-15-26-23(16-25-18)24(28)27-12-13-29-21(17-27)14-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,15-16,21-22H,12-14,17H2,1H3
• InChIKey: ZHKMLBQLQILJJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.072905
• LogD (pH = 7.4): 3.0729065
• Log P: 3.0729065
• 摩尔折射率: 112.1924 cm^3
• 极化性: 43.26576 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: 3.12
• LOG S: -5.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5