N-[2-(4-hydroxyphenyl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

• ChemBase编号: 219816
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n12c(=O)c3c(nc1CCCCC2)ccc(c3)OCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(COc1ccc2c(c1)c(=O)n1c(n2)CCCCC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C23H25N3O4/c27-17-7-5-16(6-8-17)11-12-24-22(28)15-30-18-9-10-20-19(14-18)23(29)26-13-3-1-2-4-21(26)25-20/h5-10,14,27H,1-4,11-13,15H2,(H,24,28)
• InChIKey: STNXIRNPWCRJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-({12-oxo-6H,7H,8H,9H,10H-azepino[2,1-b]quinazolin-2-yl}oxy)acetamide

登记号

• PubChem SID: 164275726
• PubChem CID: 17571702

理论计算性质

• Acid pKa: 9.504584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.544186
• LogD (pH = 7.4): 2.5562944
• Log P: 2.5598714
• 摩尔折射率: 114.9991 cm^3
• 极化性: 42.92129 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 6
• 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