12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

• ChemBase编号: 222449
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)Nc1cc(c(c(c1)OC)OC)OC)cc3
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C23H25N3O5/c1-29-18-12-15(13-19(30-2)21(18)31-3)24-22(27)14-8-9-16-17(11-14)25-20-7-5-4-6-10-26(20)23(16)28/h8-9,11-13H,4-7,10H2,1-3H3,(H,24,27)
• InChIKey: QYQYXLWFRIPKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
• IUPAC传统名: 12-oxo-N-(3,4,5-trimethoxyphenyl)-6H,7H,8H,9H,10H-azepino[2,1-b]quinazoline-3-carboxamide

登记号

• PubChem SID: 164278359
• PubChem CID: 4536232

理论计算性质

• Acid pKa: 10.823832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7317526
• LogD (pH = 7.4): 2.7319677
• Log P: 2.732128
• 摩尔折射率: 119.307 cm^3
• 极化性: 43.65908 Å^3
• 极化表面积: 89.46 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