N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]furan-2-carboxamide

• ChemBase编号: 208783
• 分子式: C22H21N3O6
• 平均质量: 423.41864
• 单一同位素质量: 423.14303541
• SMILES: c12c(nc(NC(=O)c3occc3)nc2)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)NC(=O)c1ccco1
• InChI: InChI=1S/C22H21N3O6/c1-28-18-9-13(10-19(29-2)20(18)30-3)12-7-15-14(16(26)8-12)11-23-22(24-15)25-21(27)17-5-4-6-31-17/h4-6,9-12H,7-8H2,1-3H3,(H,23,24,25,27)
• InChIKey: COCYGUZOAHALGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]furan-2-carboxamide
• IUPAC传统名: N-[5-oxo-7-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-quinazolin-2-yl]furan-2-carboxamide

登记号

• PubChem SID: 164264693
• PubChem CID: 4834751

理论计算性质

• Acid pKa: 7.990794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0089264
• LogD (pH = 7.4): 1.916587
• Log P: 2.010257
• 摩尔折射率: 112.4708 cm^3
• 极化性: 41.953064 Å^3
• 极化表面积: 112.78 Å^2
• 可自由旋转的化学键: 6
• 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