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

• ChemBase编号: 222268
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)ccc1OC
• InChI: InChI=1S/C22H23N3O4/c1-28-18-8-5-14(12-19(18)29-2)9-10-23-21(26)15-6-7-16-17(13-15)24-20-4-3-11-25(20)22(16)27/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,23,26)
• InChIKey: AOPUWXACBOKDKF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278178
• PubChem CID: 9404262

理论计算性质

• Acid pKa: 13.946671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9956897
• LogD (pH = 7.4): 1.9962208
• Log P: 1.9962277
• 摩尔折射率: 111.451 cm^3
• 极化性: 40.942932 Å^3
• 极化表面积: 80.23 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