2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 721824
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2[nH]c(=O)c3c(n2)cccc3)nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H23N5O2/c1-2-9-24-10-7-13(8-11-24)12-16-21-19(26-23-16)17-20-15-6-4-3-5-14(15)18(25)22-17/h3-6,13H,2,7-12H2,1H3,(H,20,22,25)
• InChIKey: KDIYVYCLOQUPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3H-quinazolin-4-one
• 别名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.094029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8506346
• LogD (pH = 7.4): 0.6275922
• Log P: 1.3762097
• 摩尔折射率: 102.3521 cm^3
• 极化性: 36.990906 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5