N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 665978
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)C
• InChI: InChI=1S/C21H22N4O3/c1-12(2)10-17-23-18(28-24-17)11-22-20(26)13(3)25-16-9-5-7-14-6-4-8-15(19(14)16)21(25)27/h4-9,12-13H,10-11H2,1-3H3,(H,22,26)
• InChIKey: QFTVMHMJUZDNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.305222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0003915
• LogD (pH = 7.4): 3.0003867
• Log P: 3.0003915
• 摩尔折射率: 105.3536 cm^3
• 极化性: 40.681736 Å^3
• 极化表面积: 88.33 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: 2.15
• LOG S: -4.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6