2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 788073
• 分子式: C32H31N5O5
• 平均质量: 565.61904
• 单一同位素质量: 565.23251912
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C32H31N5O5/c1-20(28-23-9-3-4-10-24(23)29(38)34-33-28)30(39)36-17-15-35(16-18-36)26-12-6-11-25-27(26)32(41)37(31(25)40)14-13-21-7-5-8-22(19-21)42-2/h3-12,19-20H,13-18H2,1-2H3,(H,34,38)
• InChIKey: FZZYUEFRXCQGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 11.043328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4482124
• LogD (pH = 7.4): 3.448127
• Log P: 3.4482145
• 摩尔折射率: 159.0634 cm^3
• 极化性: 58.717766 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.89
• 极化表面积: 115.91 Å^2
• 可自由旋转的化学键: 6