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

• ChemBase编号: 616560
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C23H27N3O3/c1-16(2)13-25(14-18-8-7-9-19(12-18)29-4)22(27)15-26-23(28)21-11-6-5-10-20(21)17(3)24-26/h5-12,16H,13-15H2,1-4H3
• InChIKey: NYNKLIFEENKJLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.566687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.988208
• LogD (pH = 7.4): 2.988208
• Log P: 2.988208
• 摩尔折射率: 113.4132 cm^3
• 极化性: 43.035572 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.23
• LOG S: -3.97
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7