N-(2-methoxyethyl)-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 478927
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H22N4O3/c1-15-17-5-3-4-6-18(17)20(26)24(22-15)14-19(25)23(11-12-27-2)13-16-7-9-21-10-8-16/h3-10H,11-14H2,1-2H3
• InChIKey: VJXOZEPETLVONL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.546899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5273249
• LogD (pH = 7.4): 0.63530856
• Log P: 0.6369282
• 摩尔折射率: 102.0924 cm^3
• 极化性: 38.485176 Å^3
• 极化表面积: 75.1 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.18
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7