4-methyl-2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 587717
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O4/c1-13-15-4-2-3-5-16(15)18(25)23(20-13)12-17(24)21-8-6-14(7-9-21)22-10-11-27-19(22)26/h2-5,14H,6-12H2,1H3
• InChIKey: XKEDUERFMJYOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)-1-piperidinyl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.61367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12143036
• LogD (pH = 7.4): -0.12143035
• Log P: -0.12143035
• 摩尔折射率: 97.9701 cm^3
• 极化性: 36.97492 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3