2-(2,2-diphenylethyl)-4-(4-methyl-1H-pyrrole-2-carbonyl)morpholine

• ChemBase编号: 601675
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(C(=O)N2CC(CC(c3ccccc3)c3ccccc3)OCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-18-14-23(25-16-18)24(27)26-12-13-28-21(17-26)15-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,16,21-22,25H,12-13,15,17H2,1H3
• InChIKey: OMELTHJJVOTOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-diphenylethyl)-4-(4-methyl-1H-pyrrole-2-carbonyl)morpholine
• IUPAC传统名: 2-(2,2-diphenylethyl)-4-(4-methyl-1H-pyrrole-2-carbonyl)morpholine
• 别名: 2-(2,2-diphenylethyl)-4-[(4-methyl-1H-pyrrol-2-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.734052
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5043373
• LogD (pH = 7.4): 4.5043373
• Log P: 4.5043373
• 摩尔折射率: 111.9642 cm^3
• 极化性: 42.770206 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5