3-{[2-(2,2-diphenylethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 448337
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(nc(no1)CN1CC(CC(c2ccccc2)c2ccccc2)OCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c23-21(27)22-24-20(25-29-22)15-26-11-12-28-18(14-26)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H2,23,27)
• InChIKey: SNBWUIKQLFIUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,2-diphenylethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(2,2-diphenylethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(2,2-diphenylethyl)-4-morpholinyl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0018947
• LogD (pH = 7.4): 3.0213327
• Log P: 3.021638
• 摩尔折射率: 110.64 cm^3
• 极化性: 41.780045 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7