N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 754569
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1cc(OC)ccc1)CC(C)C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C23H27N3O3/c1-15(2)13-26(14-17-8-7-9-18(12-17)29-4)23(28)16(3)21-19-10-5-6-11-20(19)22(27)25-24-21/h5-12,15-16H,13-14H2,1-4H3,(H,25,27)
• InChIKey: YZUHAWZNRFIZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(2-methylpropyl)-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7217622
• LogD (pH = 7.4): 3.7216759
• Log P: 3.7217634
• 摩尔折射率: 113.3505 cm^3
• 极化性: 43.03515 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.58
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7