(3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

• ChemBase编号: 252218
• 分子式: C27H22N2O5
• 平均质量: 454.47398
• 单一同位素质量: 454.15287181
• SMILES: n12c(nc3c(c1=O)ccc(C(=O)O)c3)/C(=C/c1cc(OCc3ccccc3)c(cc1)OC)/CC2
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)/C=C/1\CCn2c1nc1cc(ccc1c2=O)C(=O)O
• InChI: InChI=1S/C27H22N2O5/c1-33-23-10-7-18(14-24(23)34-16-17-5-3-2-4-6-17)13-19-11-12-29-25(19)28-22-15-20(27(31)32)8-9-21(22)26(29)30/h2-10,13-15H,11-12,16H2,1H3,(H,31,32)/b19-13+
• InChIKey: UBOAOYDJKYUKAF-CPNJWEJPSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• IUPAC传统名: (3E)-3-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-9-oxo-1H,2H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
• 别名: 3-(3-Benzyloxy-4-methoxy-benzylidene)-9-oxo-1,2,3,9-tetrahydro-pyrrolo[2,1-b]quinazoline-6-carboxylic acid

登记号

• MDL号: MFCD04838319
• PubChem SID: 164308128
• PubChem CID: 5981192

理论计算性质

• Acid pKa: 3.5346775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3721554
• LogD (pH = 7.4): 0.9757934
• Log P: 4.199338
• 摩尔折射率: 130.1235 cm^3
• 极化性: 47.997135 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.278

产品相关信息

• 纯度: 95%