N'-(2,5-dimethylphenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanediamide

• ChemBase编号: 399376
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)CC(=O)Nc1c(ccc(c1)C)C)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-7-8-13(2)16(9-12)22-19(26)10-18(25)21-11-17-14-5-3-4-6-15(14)20(27)24-23-17/h3-9H,10-11H2,1-2H3,(H,21,25)(H,22,26)(H,24,27)
• InChIKey: IYXZMVWKHBOPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.030714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0831227
• LogD (pH = 7.4): 2.0830338
• Log P: 2.083124
• 摩尔折射率: 103.5036 cm^3
• 极化性: 37.900017 Å^3
• 极化表面积: 99.66 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: 3
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5