3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 783858
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)c2c(nc1)cccc2OC)Cc1nc(on1)C1CCCC1
• Canonical SMILES: COc1cccc2c1c(=O)n(cn2)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H18N4O3/c1-23-13-8-4-7-12-15(13)17(22)21(10-18-12)9-14-19-16(24-20-14)11-5-2-3-6-11/h4,7-8,10-11H,2-3,5-6,9H2,1H3
• InChIKey: LCWMXSWANIMJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxyquinazolin-4-one
• 别名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methoxyquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3863263
• LogD (pH = 7.4): 2.3864298
• Log P: 2.3864312
• 摩尔折射率: 90.0406 cm^3
• 极化性: 32.50738 Å^3
• 极化表面积: 80.82 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: 1.71
• LOG S: -3.04
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4