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

• ChemBase编号: 603102
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-15-5-3-4-6-16(15)19(26)24(21-12)11-17(25)23-9-7-14(8-10-23)18-20-13(2)27-22-18/h3-6,14H,7-11H2,1-2H3
• InChIKey: QGFMZZZIKIVUKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.614332
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0731344
• LogD (pH = 7.4): 1.0731344
• Log P: 1.0731344
• 摩尔折射率: 100.0706 cm^3
• 极化性: 36.734825 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3