2-[N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 425035
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C(=O)O)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O4/c1-12-14-7-3-4-8-15(14)18(25)23(21-12)11-16(24)22(2)17(19(26)27)13-6-5-9-20-10-13/h3-10,17H,11H2,1-2H3,(H,26,27)
• InChIKey: FKJVWNHTRSLKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamido](pyridin-3-yl)acetic acid
• 别名: {methyl[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]amino}(3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.031973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4820832
• LogD (pH = 7.4): -2.9262617
• Log P: -0.7664722
• 摩尔折射率: 96.8788 cm^3
• 极化性: 36.509804 Å^3
• 极化表面积: 103.17 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.15
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5