6-chloro-3-(1,3-dihydroxypropan-2-yl)-8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 645406
• 分子式: C12H13ClN2O3
• 平均质量: 268.69622
• 单一同位素质量: 268.06146997
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)C(CO)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)cc(cc2C)Cl)CO
• InChI: InChI=1S/C12H13ClN2O3/c1-7-2-8(13)3-10-11(7)14-6-15(12(10)18)9(4-16)5-17/h2-3,6,9,16-17H,4-5H2,1H3
• InChIKey: MZNJKJYYWNCTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-(1,3-dihydroxypropan-2-yl)-8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-3-(1,3-dihydroxypropan-2-yl)-8-methylquinazolin-4-one
• 别名: 6-chloro-3-[2-hydroxy-1-(hydroxymethyl)ethyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.703984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7445966
• LogD (pH = 7.4): 0.74543625
• Log P: 0.745447
• 摩尔折射率: 69.8969 cm^3
• 极化性: 25.479103 Å^3
• 极化表面积: 73.13 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: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.14
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3