4-methyl-2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 543285
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-11-17(22-27-13)18-9-5-6-10-23(18)19(25)12-24-20(26)16-8-4-3-7-15(16)14(2)21-24/h3-4,7-8,11,18H,5-6,9-10,12H2,1-2H3
• InChIKey: WRTFQYWPZZUBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 4-methyl-2-{2-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

Provided by Chembridge

• LOG S: -2.79
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.07

JChem

• 摩尔折射率: 101.1626 cm^3
• 极化性: 37.57538 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.520551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6094761
• LogD (pH = 7.4): 1.6094772
• Log P: 1.6094772