2-cycloheptyl-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: 432589
• 分子式: C30H33N5O4
• 平均质量: 527.61412
• 单一同位素质量: 527.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC1)C1CCCCCC1
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C30H33N5O4/c1-19(26-21-11-6-7-12-22(21)27(36)32-31-26)28(37)34-17-15-33(16-18-34)24-14-8-13-23-25(24)30(39)35(29(23)38)20-9-4-2-3-5-10-20/h6-8,11-14,19-20H,2-5,9-10,15-18H2,1H3,(H,32,36)
• InChIKey: IFDRJEDAVSEOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-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-cycloheptyl-4-{4-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-cycloheptyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8365884
• LogD (pH = 7.4): 3.836503
• Log P: 3.8365905
• 摩尔折射率: 148.8478 cm^3
• 极化性: 55.085793 Å^3
• 极化表面积: 102.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.97
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4