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

• ChemBase编号: 423173
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1ccc(c2nc(on2)C)cc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)18-20-9-10-24(18)13(3)19(25)21-11-15-5-7-16(8-6-15)17-22-14(4)26-23-17/h5-10,12-13H,11H2,1-4H3,(H,21,25)
• InChIKey: XXZSPPPAWZLGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.84824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0230513
• LogD (pH = 7.4): 2.912736
• Log P: 3.0484648
• 摩尔折射率: 109.9295 cm^3
• 极化性: 37.90456 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6