N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 543690
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H26N4O2/c1-5-21-15(3)20-11-14(2)10-17(23(20)26-21)12-25-22(29)13-28-24(30)19-9-7-6-8-18(19)16(4)27-28/h6-11,26H,5,12-13H2,1-4H3,(H,25,29)
• InChIKey: MHAHEFZKFWCQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.122771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5255885
• LogD (pH = 7.4): 3.5255885
• Log P: 3.5255885
• 摩尔折射率: 119.1517 cm^3
• 极化性: 45.49024 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 3.07
• LOG S: -4.76
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5