N,N-diethyl-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase编号: 220166
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)CC
• InChI: InChI=1S/C19H25N3O3/c1-3-21(4-2)18(23)13-25-14-9-10-16-15(12-14)19(24)22-11-7-5-6-8-17(22)20-16/h9-10,12H,3-8,11,13H2,1-2H3
• InChIKey: KXWXZNOPGHXJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC传统名: N,N-diethyl-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

登记号

• PubChem SID: 164276076
• PubChem CID: 17572003

理论计算性质

• Acid pKa: 16.591774
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7719489
• LogD (pH = 7.4): 1.7873937
• Log P: 1.7875943
• 摩尔折射率: 98.0445 cm^3
• 极化性: 36.40726 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 5
• 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