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

• ChemBase编号: 223048
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C23H25N3O4/c1-29-19-10-7-15(12-20(19)30-2)14-24-22(27)16-8-9-17-18(13-16)25-21-6-4-3-5-11-26(21)23(17)28/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,24,27)
• InChIKey: AVBYVKUGLNRUDU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278958
• PubChem CID: 4827050

理论计算性质

• Acid pKa: 13.927077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.596274
• LogD (pH = 7.4): 2.5966983
• Log P: 2.5967038
• 摩尔折射率: 115.898 cm^3
• 极化性: 42.77751 Å^3
• 极化表面积: 80.23 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