N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 644617
• 分子式: C32H32FN5O2
• 平均质量: 537.6271832
• 单一同位素质量: 537.25400351
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1c(nc2c(c1)ccc(c2)C)N(C)C)CCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C32H32FN5O2/c1-20-9-12-23-18-24(30(37(3)4)34-28(23)17-20)19-38(16-15-22-10-13-25(33)14-11-22)32(40)21(2)29-26-7-5-6-8-27(26)31(39)36-35-29/h5-14,17-18,21H,15-16,19H2,1-4H3,(H,36,39)
• InChIKey: NVRKUQZNBFHWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.043311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.595622
• LogD (pH = 7.4): 6.149335
• Log P: 6.164545
• 摩尔折射率: 156.4317 cm^3
• 极化性: 59.270515 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.18
• LOG S: -8.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7