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

• ChemBase编号: 222962
• 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)NCc1ccncc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCCCC1)NCc1ccncc1
• InChI: InChI=1S/C20H20N4O2/c25-19(22-13-14-7-9-21-10-8-14)15-5-6-16-17(12-15)23-18-4-2-1-3-11-24(18)20(16)26/h5-10,12H,1-4,11,13H2,(H,22,25)
• InChIKey: XXUIKFGBKFJRKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278872
• PubChem CID: 45490605

理论计算性质

• Acid pKa: 13.883363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5842599
• LogD (pH = 7.4): 1.6927474
• Log P: 1.694374
• 摩尔折射率: 100.8147 cm^3
• 极化性: 36.83136 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