N,3-dimethyl-4-oxo-N-(quinolin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 556640
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nn(C)c(=O)c2c1cccc2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H18N4O2/c1-24(13-15-12-11-14-7-3-6-10-18(14)22-15)21(27)19-16-8-4-5-9-17(16)20(26)25(2)23-19/h3-12H,13H2,1-2H3
• InChIKey: QROZQUGLFDRVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-4-oxo-N-(quinolin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N,3-dimethyl-4-oxo-N-(quinolin-2-ylmethyl)phthalazine-1-carboxamide
• 别名: N,3-dimethyl-4-oxo-N-(2-quinolinylmethyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6177416
• LogD (pH = 7.4): 2.6222556
• Log P: 2.6223135
• 摩尔折射率: 102.3152 cm^3
• 极化性: 39.762783 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.65
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3