N-methyl-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 542136
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N(Cc1noc(n1)C(C)C)C)c(=O)o2
• InChI: InChI=1S/C18H22N4O4/c1-11(2)17-19-15(20-26-17)10-21(4)16(23)7-8-22-13-9-12(3)5-6-14(13)25-18(22)24/h5-6,9,11H,7-8,10H2,1-4H3
• InChIKey: GIRNWFWMHFCRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.372276
• LogD (pH = 7.4): 2.372276
• Log P: 2.372276
• 摩尔折射率: 95.2024 cm^3
• 极化性: 35.7144 Å^3
• 极化表面积: 88.77 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: 1.57
• LOG S: -3.15
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 6