N-(2,4-dimethoxyphenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase编号: 222631
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1c(cc(cc1)OC)OC)cc3
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O4/c1-28-15-8-10-17(19(13-15)29-2)24-21(26)14-7-9-16-18(12-14)23-20-6-4-3-5-11-25(20)22(16)27/h7-10,12-13H,3-6,11H2,1-2H3,(H,24,26)
• InChIKey: WKZMWSYEUVPIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

登记号

• PubChem SID: 164278541
• PubChem CID: 2648523

理论计算性质

• Acid pKa: 10.734175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8894238
• LogD (pH = 7.4): 2.8896034
• Log P: 2.889799
• 摩尔折射率: 112.8438 cm^3
• 极化性: 41.12118 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4
• 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