2-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 578872
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCCC1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-17-19-10-5-6-11-20(19)22(28)26(23-17)16-21(27)25-13-7-12-24(14-15-25)18-8-3-2-4-9-18/h5-6,10-11,18H,2-4,7-9,12-16H2,1H3
• InChIKey: ZOWWFCYTPBOKCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.601973
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.414508
• LogD (pH = 7.4): 0.06119323
• Log P: 1.8834529
• 摩尔折射率: 110.5229 cm^3
• 极化性: 42.046684 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3