6-(8-methoxy-2-methylquinolin-5-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 498118
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: [nH]1c(=O)c2c([nH]c1=O)ccc(c1c3c(nc(cc3)C)c(cc1)OC)c2
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H15N3O3/c1-10-3-5-13-12(6-8-16(25-2)17(13)20-10)11-4-7-15-14(9-11)18(23)22-19(24)21-15/h3-9H,1-2H3,(H2,21,22,23,24)
• InChIKey: COANFZXIMLOIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-2-methylquinolin-5-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 6-(8-methoxy-2-methylquinolin-5-yl)-1,3-dihydroquinazoline-2,4-dione
• 别名: 6-(8-methoxy-2-methylquinolin-5-yl)quinazoline-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.600226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1726353
• LogD (pH = 7.4): 3.1727927
• Log P: 3.1755264
• 摩尔折射率: 93.8883 cm^3
• 极化性: 37.319134 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.28
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 2