4-methyl-2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 597412
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O3/c1-13-15-4-2-3-5-16(15)18(24)22(19-13)12-17(23)21-10-14(11-21)20-6-8-25-9-7-20/h2-5,14H,6-12H2,1H3
• InChIKey: JCYWHNUURVCGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-[3-(morpholin-4-yl)azetidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-[3-(4-morpholinyl)-1-azetidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.583612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45926753
• LogD (pH = 7.4): -0.14055216
• Log P: -0.13451082
• 摩尔折射率: 93.388 cm^3
• 极化性: 35.404194 Å^3
• 极化表面积: 65.45 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: -0.71
• LOG S: -2.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3