N-methyl-4-(2-methyl-1H-imidazol-1-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

• ChemBase编号: 384310
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCCn1ccnc1C
• InChI: InChI=1S/C15H23N5O2/c1-11(2)15-17-13(18-22-15)10-19(4)14(21)6-5-8-20-9-7-16-12(20)3/h7,9,11H,5-6,8,10H2,1-4H3
• InChIKey: DISTWXULHFUJST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2376815
• LogD (pH = 7.4): 1.0879965
• Log P: 1.3396788
• 摩尔折射率: 83.8863 cm^3
• 极化性: 31.357243 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.74
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7