2-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

• ChemBase编号: 219961
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C25H33N3O3/c1-24(2)12-17-13-25(3,15-24)16-28(17)22(29)14-31-18-8-9-20-19(11-18)23(30)27-10-6-4-5-7-21(27)26-20/h8-9,11,17H,4-7,10,12-16H2,1-3H3
• InChIKey: HGDABWMZAKJNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
• IUPAC传统名: 2-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-12-one

登记号

• PubChem SID: 164275871
• PubChem CID: 17571828

理论计算性质

• Acid pKa: 16.55009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.269542
• LogD (pH = 7.4): 3.2849867
• Log P: 3.2851872
• 摩尔折射率: 121.1223 cm^3
• 极化性: 45.989304 Å^3
• 极化表面积: 62.21 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