N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 419928
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C26H26N4O4/c1-18-21-6-4-5-7-22(21)26(32)30(28-18)17-25(31)29(15-19-10-12-27-13-11-19)16-20-8-9-23(33-2)24(14-20)34-3/h4-14H,15-17H2,1-3H3
• InChIKey: KZMBUYPNRGNXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.523462
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9834341
• LogD (pH = 7.4): 2.0914147
• Log P: 2.0930343
• 摩尔折射率: 128.5879 cm^3
• 极化性: 48.729923 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -4.19
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6