2-(4-benzylmorpholin-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 742880
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1C(C)C)CN(C(=O)CC1OCCN(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-15(2)20-21-18(22-27-20)14-23(3)19(25)11-17-13-24(9-10-26-17)12-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3
• InChIKey: XRWKXGDBSRPVSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93716
• LogD (pH = 7.4): 2.3231359
• Log P: 2.4778152
• 摩尔折射率: 104.1265 cm^3
• 极化性: 39.7585 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7