3-{6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-3-yl}benzoic acid

• ChemBase编号: 221369
• 分子式: C30H28N2O4
• 平均质量: 480.55432
• 单一同位素质量: 480.20490739
• SMILES: n1(c(=O)c2c(nc1/C=C/c1ccc(cc1)C(C)C)ccc(c2)OCC(=C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)c(=O)n(c(n2)/C=C/c1ccc(cc1)C(C)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C30H28N2O4/c1-19(2)18-36-25-13-14-27-26(17-25)29(33)32(24-7-5-6-23(16-24)30(34)35)28(31-27)15-10-21-8-11-22(12-9-21)20(3)4/h5-17,20H,1,18H2,2-4H3,(H,34,35)/b15-10+
• InChIKey: LHFIMCODWHVLFT-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-2-[(E)-2-[4-(propan-2-yl)phenyl]ethenyl]-3,4-dihydroquinazolin-3-yl}benzoic acid
• IUPAC传统名: 3-{2-[(E)-2-(4-isopropylphenyl)ethenyl]-6-[(2-methylprop-2-en-1-yl)oxy]-4-oxoquinazolin-3-yl}benzoic acid

登记号

• PubChem SID: 164277279
• PubChem CID: 28934674

理论计算性质

• Acid pKa: 3.896813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.125251
• LogD (pH = 7.4): 3.518793
• Log P: 6.734039
• 摩尔折射率: 143.8353 cm^3
• 极化性: 53.430744 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds