6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase编号: 225159
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(=O)n(c(=O)c2c(n1CC(=C)C)cc(c(c2)OC)OC)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)c(=O)n(c(=O)n2CC(=C)C)C(C)C
• InChI: InChI=1S/C17H22N2O4/c1-10(2)9-18-13-8-15(23-6)14(22-5)7-12(13)16(20)19(11(3)4)17(18)21/h7-8,11H,1,9H2,2-6H3
• InChIKey: BQGLBJMHEQGMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC传统名: 3-isopropyl-6,7-dimethoxy-1-(2-methylprop-2-en-1-yl)quinazoline-2,4-dione

登记号

• PubChem SID: 164281069
• PubChem CID: 56723720

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2673411
• LogD (pH = 7.4): 2.2673411
• Log P: 2.2673411
• 摩尔折射率: 87.3272 cm^3
• 极化性: 33.178463 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds