1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase编号: 573669
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-3-18-22-15(2)19(25-18)20(24)23-13-6-10-21(12-14-23)11-9-16-7-4-5-8-17(16)26-21/h4-5,7-9,11H,3,6,10,12-14H2,1-2H3
• InChIKey: PIOGJBKHZPKCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)spiro[azepane-4,2'-chromene]
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5425863
• LogD (pH = 7.4): 2.542587
• Log P: 2.542587
• 摩尔折射率: 100.5674 cm^3
• 极化性: 37.901463 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2