N-[(3,4-dimethoxyphenyl)methyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase编号: 222147
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1cc(CNC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)ccc1OC
• InChI: InChI=1S/C21H21N3O4/c1-27-17-8-5-13(10-18(17)28-2)12-22-20(25)14-6-7-15-16(11-14)23-19-4-3-9-24(19)21(15)26/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)
• InChIKey: MMLVOGQAJIJEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

登记号

• PubChem SID: 164278057
• PubChem CID: 9403697

理论计算性质

• Acid pKa: 13.927064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7070299
• LogD (pH = 7.4): 1.7075596
• Log P: 1.7075665
• 摩尔折射率: 106.696 cm^3
• 极化性: 39.10518 Å^3
• 极化表面积: 80.23 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