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

• ChemBase编号: 222478
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1c(OC)cccc1)cc3
• Canonical SMILES: COc1ccccc1NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C21H21N3O3/c1-27-18-8-5-4-7-16(18)23-20(25)14-10-11-15-17(13-14)22-19-9-3-2-6-12-24(19)21(15)26/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,25)
• InChIKey: YSFIOENVOBVJPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278388
• PubChem CID: 40637607

理论计算性质

• Acid pKa: 10.911536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0470958
• LogD (pH = 7.4): 3.0473387
• Log P: 3.0474703
• 摩尔折射率: 106.3806 cm^3
• 极化性: 38.59093 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 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