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

• ChemBase编号: 591049
• 分子式: C14H15ClN4O3
• 平均质量: 322.7469
• 单一同位素质量: 322.08326804
• SMILES: c1(nc(no1)CN1CC(c2ccc(cc2)Cl)OCC1)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C14H15ClN4O3/c15-10-3-1-9(2-4-10)11-7-19(5-6-21-11)8-12-17-14(13(16)20)22-18-12/h1-4,11H,5-8H2,(H2,16,20)
• InChIKey: KLWYAZVAGZFLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(4-chlorophenyl)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): 1.4127814
• LogD (pH = 7.4): 1.4259864
• Log P: 1.426209
• 摩尔折射率: 81.4452 cm^3
• 极化性: 30.560253 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: 1.43
• LOG S: -2.77
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4