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

• ChemBase编号: 531254
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C20H22N2O3/c1-2-16-18(21-14-24-16)19(23)22-12-5-9-20(11-13-22)10-8-15-6-3-4-7-17(15)25-20/h3-4,6-8,10,14H,2,5,9,11-13H2,1H3
• InChIKey: CDURGNGJLJBRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)spiro[azepane-4,2'-chromene]
• 别名: 1-[(5-ethyl-1,3-oxazol-4-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): 2.7755492
• LogD (pH = 7.4): 2.7755492
• Log P: 2.7755492
• 摩尔折射率: 96.3325 cm^3
• 极化性: 36.13868 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: 2.37
• LOG S: -3.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2