4-({[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 524839
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: n1[nH]c(=O)c2c(c1CNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC)cccc2
• Canonical SMILES: COc1cc(CNCc2n[nH]c(=O)c3c2cccc3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H32N4O4/c1-16(2)28(3)14-18(29)15-32-22-10-9-17(11-23(22)31-4)12-25-13-21-19-7-5-6-8-20(19)24(30)27-26-21/h5-11,16,18,25,29H,12-15H2,1-4H3,(H,27,30)
• InChIKey: LZMLHVDRZRJZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-{[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)amino]methyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.042949
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3955832
• LogD (pH = 7.4): -0.30989257
• Log P: 1.8060579
• 摩尔折射率: 124.8186 cm^3
• 极化性: 48.020817 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.9
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 9