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

• ChemBase编号: 405491
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3/c1-13-10-16(21-26-13)17-8-4-5-9-22(17)18(24)12-23-19(25)15-7-3-2-6-14(15)11-20-23/h2-3,6-7,10-11,17H,4-5,8-9,12H2,1H3
• InChIKey: VZQLUYLTSCPUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7643309
• LogD (pH = 7.4): 1.7643319
• Log P: 1.7643319
• 摩尔折射率: 97.3438 cm^3
• 极化性: 35.742744 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 3