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

• ChemBase编号: 652282
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1ccccc1N1CCOCC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)22(12-17-19-14(3)25-20-17)18(23)15-6-4-5-7-16(15)21-8-10-24-11-9-21/h4-7,13H,8-12H2,1-3H3
• InChIKey: LFFVQYPWPPKORV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1168005
• LogD (pH = 7.4): 2.1168008
• Log P: 2.1168008
• 摩尔折射率: 96.7804 cm^3
• 极化性: 35.500717 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.99
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5