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

• ChemBase编号: 736096
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-13(24-12-20-16-6-4-3-5-15(16)19(24)25)18-21-17(22-26-18)11-14-7-9-23(2)10-8-14/h3-6,12-14H,7-11H2,1-2H3
• InChIKey: KZYTWJANQLSAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0011467
• LogD (pH = 7.4): 0.709186
• Log P: 2.1670294
• 摩尔折射率: 101.7715 cm^3
• 极化性: 36.993908 Å^3
• 极化表面积: 74.83 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: 0
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4