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

• ChemBase编号: 448244
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(nc(no1)CN1CC(c2ccc(cc2)Cl)OCC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C16H19ClN4O3/c1-20(2)16(22)15-18-14(19-24-15)10-21-7-8-23-13(9-21)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3
• InChIKey: KERAWJAYVABFIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8839961
• LogD (pH = 7.4): 1.8972117
• Log P: 1.8973827
• 摩尔折射率: 91.2386 cm^3
• 极化性: 34.211662 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4