N-ethyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 635927
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CCC)CN(C(=O)Cc1cc2NC(=O)COc2cc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cc1ccc2c(c1)NC(=O)CO2)CC
• InChI: InChI=1S/C18H22N4O4/c1-3-5-17-20-15(21-26-17)10-22(4-2)18(24)9-12-6-7-14-13(8-12)19-16(23)11-25-14/h6-8H,3-5,9-11H2,1-2H3,(H,19,23)
• InChIKey: UTKBIOOXSFOIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: N-ethyl-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: N-ethyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.593987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.792189
• LogD (pH = 7.4): 1.7921625
• Log P: 1.7921894
• 摩尔折射率: 96.9049 cm^3
• 极化性: 35.793453 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.59
• LOG S: -2.32
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7