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

• ChemBase编号: 708228
• 分子式: C14H14Cl2N4O3
• 平均质量: 357.19196
• 单一同位素质量: 356.04429569
• SMILES: c1(nc(no1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H14Cl2N4O3/c15-9-2-1-8(5-10(9)16)11-6-20(3-4-22-11)7-12-18-14(13(17)21)23-19-12/h1-2,5,11H,3-4,6-7H2,(H2,17,21)
• InChIKey: QGZLQLNUGRSZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]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): 1.9871552
• LogD (pH = 7.4): 1.9903053
• Log P: 1.9903971
• 摩尔折射率: 86.25 cm^3
• 极化性: 32.53759 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4