3-(3-ethoxy-2-hydroxypropyl)-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 623597
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: c12c(=O)n(cnc1c(cc(c2)C)C)CC(O)COCC
• Canonical SMILES: CCOCC(Cn1cnc2c(c1=O)cc(cc2C)C)O
• InChI: InChI=1S/C15H20N2O3/c1-4-20-8-12(18)7-17-9-16-14-11(3)5-10(2)6-13(14)15(17)19/h5-6,9,12,18H,4,7-8H2,1-3H3
• InChIKey: SUDNQLPAWZMAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethoxy-2-hydroxypropyl)-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-ethoxy-2-hydroxypropyl)-6,8-dimethylquinazolin-4-one
• 别名: 3-(3-ethoxy-2-hydroxypropyl)-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.062525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6501623
• LogD (pH = 7.4): 1.6546999
• Log P: 1.6547581
• 摩尔折射率: 79.6331 cm^3
• 极化性: 29.046286 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.34
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5