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

• ChemBase编号: 222169
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n12c(=O)c3c(nc1CCCCC2)cc(C(=O)NCc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c1-28-17-9-6-15(7-10-17)14-23-21(26)16-8-11-18-19(13-16)24-20-5-3-2-4-12-25(20)22(18)27/h6-11,13H,2-5,12,14H2,1H3,(H,23,26)
• InChIKey: ITWURWYYUGNARA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278079
• PubChem CID: 2648506

理论计算性质

• Acid pKa: 13.944382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.753945
• LogD (pH = 7.4): 2.7543695
• Log P: 2.754375
• 摩尔折射率: 109.4348 cm^3
• 极化性: 40.245872 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 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