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

• ChemBase编号: 445630
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)C(c1ccc(cc1)C)N(C)C)cccc2
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-13-8-10-14(11-9-13)18(24(2)3)20(26)21-12-17-15-6-4-5-7-16(15)19(25)23-22-17/h4-11,18H,12H2,1-3H3,(H,21,26)(H,23,25)
• InChIKey: SNLFPTZMLUGERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.032841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19583169
• LogD (pH = 7.4): 1.7800752
• Log P: 2.0711002
• 摩尔折射率: 101.6279 cm^3
• 极化性: 38.281864 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.53
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5