4-methoxy-N-methyl-3-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 525853
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(N2CCOCC2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-13(2)18-20-17(21-27-18)12-22(3)19(24)14-5-6-16(25-4)15(11-14)23-7-9-26-10-8-23/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: QHCXQZKSUHPPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-N-methyl-3-(morpholin-4-yl)benzamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-methoxy-N-methyl-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3460693
• LogD (pH = 7.4): 2.3460696
• Log P: 2.3460696
• 摩尔折射率: 103.2776 cm^3
• 极化性: 38.042244 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6