6-chloro-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 598132
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)CC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)Cn1cnc2c(c1=O)cc(cc2C)Cl
• InChI: InChI=1S/C15H17ClN2O2/c1-10-5-11(16)6-12-13(10)17-9-18(14(12)20)7-15(8-19)3-2-4-15/h5-6,9,19H,2-4,7-8H2,1H3
• InChIKey: ZUJGCLLRHLOEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-methylquinazolin-4-one
• 别名: 6-chloro-3-{[1-(hydroxymethyl)cyclobutyl]methyl}-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.069757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3876555
• LogD (pH = 7.4): 2.388252
• Log P: 2.3882596
• 摩尔折射率: 80.3579 cm^3
• 极化性: 29.586971 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.42
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3