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

• ChemBase编号: 221945
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1cnccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-19(22-13-14-5-4-9-21-12-14)15-7-8-16-17(11-15)23-18-6-2-1-3-10-24(18)20(16)26/h4-5,7-9,11-12H,1-3,6,10,13H2,(H,22,25)
• InChIKey: NXMLFNYTKIBWKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277855
• PubChem CID: 40639617

理论计算性质

• Acid pKa: 13.854335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6214156
• LogD (pH = 7.4): 1.6933547
• Log P: 1.694374
• 摩尔折射率: 100.8147 cm^3
• 极化性: 36.831608 Å^3
• 极化表面积: 74.66 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