3-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide

• ChemBase编号: 695783
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)c1cc(CCC(O)(C)C)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-21(2,27)11-10-14-6-5-7-15(12-14)19(25)22-13-18-16-8-3-4-9-17(16)20(26)24-23-18/h3-9,12,27H,10-11,13H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: FIIVJMSEWWDOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.034788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2469559
• LogD (pH = 7.4): 2.246868
• Log P: 2.246957
• 摩尔折射率: 104.6992 cm^3
• 极化性: 39.008514 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6