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

• ChemBase编号: 579025
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-18-9-3-4-10-19(18)22(28)26(24-16)15-21(27)23-12-14-25-13-6-8-17-7-2-5-11-20(17)25/h2-5,7,9-11H,6,8,12-15H2,1H3,(H,23,27)
• InChIKey: XUFUFYVRHUSWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.146409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3007696
• LogD (pH = 7.4): 2.347026
• Log P: 2.3476489
• 摩尔折射率: 110.1247 cm^3
• 极化性: 40.855793 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5