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

• ChemBase编号: 662855
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-12(17-14-5-3-4-6-15(14)18(25)22-21-17)19-20-16(23-26-19)11-13-7-9-24(2)10-8-13/h3-6,12-13H,7-11H2,1-2H3,(H,22,25)
• InChIKey: CRUCINHLFLCZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.048545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6075207
• LogD (pH = 7.4): 1.1020284
• Log P: 2.5609195
• 摩尔折射率: 100.3118 cm^3
• 极化性: 37.000587 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4