4-methyl-2-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 398562
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C26H31N5O4/c1-18(2)12-29-13-21(35-17-20-8-6-7-11-27-20)14-30(15-24(29)32)25(33)16-31-26(34)23-10-5-4-9-22(23)19(3)28-31/h4-11,18,21H,12-17H2,1-3H3
• InChIKey: JCLQEHKCTUAHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-[4-(2-methylpropyl)-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-isobutyl-3-oxo-6-(2-pyridinylmethoxy)-1,4-diazepan-1-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.500564
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96119934
• LogD (pH = 7.4): 0.9692347
• Log P: 0.9693382
• 摩尔折射率: 130.7158 cm^3
• 极化性: 50.028595 Å^3
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.87
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 6