6-ethyl-3-(1-hydroxypropan-2-yl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 737610
• 分子式: C13H16N2O2
• 平均质量: 232.27834
• 单一同位素质量: 232.12117776
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)CC)C(CO)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)cc(cc2)CC)C
• InChI: InChI=1S/C13H16N2O2/c1-3-10-4-5-12-11(6-10)13(17)15(8-14-12)9(2)7-16/h4-6,8-9,16H,3,7H2,1-2H3
• InChIKey: YZQNVTPMSMDWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(1-hydroxypropan-2-yl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-ethyl-3-(1-hydroxypropan-2-yl)quinazolin-4-one
• 别名: 6-ethyl-3-(2-hydroxy-1-methylethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.087148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6282587
• LogD (pH = 7.4): 1.6328224
• Log P: 1.6328809
• 摩尔折射率: 68.1494 cm^3
• 极化性: 24.733812 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: 1.33
• LOG S: -2.03
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3