N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 680575
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCc1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)8-13-9-14(26-23-13)10-20-18(24)12(3)17-15-6-4-5-7-16(15)19(25)22-21-17/h4-7,9,11-12H,8,10H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: QFZJIYIJRQQSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[(3-isobutylisoxazol-5-yl)methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.038768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2594917
• LogD (pH = 7.4): 2.2594073
• Log P: 2.2594957
• 摩尔折射率: 97.9339 cm^3
• 极化性: 36.45677 Å^3
• 极化表面积: 96.59 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: 2
• Log P: 1.55
• LOG S: -3.11
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6