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

• ChemBase编号: 483551
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C29H34N4O4/c1-21-25-14-8-9-15-26(25)29(36)33(30-21)19-27(34)31-16-24(37-20-22-10-4-2-5-11-22)17-32(28(35)18-31)23-12-6-3-7-13-23/h2,4-5,8-11,14-15,23-24H,3,6-7,12-13,16-20H2,1H3
• InChIKey: WDZYJWJNLVJKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.500558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.660506
• LogD (pH = 7.4): 2.660506
• Log P: 2.660506
• 摩尔折射率: 140.6649 cm^3
• 极化性: 53.86256 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.11
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6