3-(3-methoxyphenyl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 220654
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)OCC(=C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(C)nc2c(c1=O)cc(cc2)OCC(=C)C
• InChI: InChI=1S/C20H20N2O3/c1-13(2)12-25-17-8-9-19-18(11-17)20(23)22(14(3)21-19)15-6-5-7-16(10-15)24-4/h5-11H,1,12H2,2-4H3
• InChIKey: GHTDWSIIUHQMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-methoxyphenyl)-2-methyl-6-[(2-methylprop-2-en-1-yl)oxy]quinazolin-4-one

登记号

• PubChem SID: 164276564
• PubChem CID: 42506668

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3143432
• LogD (pH = 7.4): 3.3143437
• Log P: 3.3143437
• 摩尔折射率: 98.4353 cm^3
• 极化性: 36.90854 Å^3
• 极化表面积: 51.13 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