N-(2-chloro-6-methylphenyl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

• ChemBase编号: 582135
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C17H21ClN4O3/c1-3-15-19-14(21-25-15)9-12-10-22(7-8-24-12)17(23)20-16-11(2)5-4-6-13(16)18/h4-6,12H,3,7-10H2,1-2H3,(H,20,23)
• InChIKey: UHTGAURTWHUFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1346245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4005218
• LogD (pH = 7.4): 3.4005141
• Log P: 3.4005218
• 摩尔折射率: 96.4882 cm^3
• 极化性: 35.722046 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4