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

• ChemBase编号: 222633
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-19(21-15-7-3-1-4-8-15)14-10-11-16-17(13-14)22-18-9-5-2-6-12-23(18)20(16)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,21,24)
• InChIKey: LSCFSGIPCIMEEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278543
• PubChem CID: 4816890

理论计算性质

• Acid pKa: 11.758556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.204768
• LogD (pH = 7.4): 3.205119
• Log P: 3.2051418
• 摩尔折射率: 99.9174 cm^3
• 极化性: 36.065273 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 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