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

• ChemBase编号: 222663
• 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)NCCc1ccc(cc1)O)cc3
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1
• InChI: InChI=1S/C22H23N3O3/c26-17-8-5-15(6-9-17)11-12-23-21(27)16-7-10-18-19(14-16)24-20-4-2-1-3-13-25(20)22(18)28/h5-10,14,26H,1-4,11-13H2,(H,23,27)
• InChIKey: QXGCELQNCCVYTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278573
• PubChem CID: 39378362

理论计算性质

• Acid pKa: 9.504572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8966684
• LogD (pH = 7.4): 2.8937564
• Log P: 2.8971422
• 摩尔折射率: 109.7075 cm^3
• 极化性: 40.177032 Å^3
• 极化表面积: 82.0 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