4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane

• ChemBase编号: 538821
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN1CCCOCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCOCCC1)C)OC
• InChI: InChI=1S/C18H24N2O4/c1-13-16(12-20-7-4-9-23-10-8-20)19-18(24-13)15-11-14(21-2)5-6-17(15)22-3/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: JUJMQWRRQQGFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.01615164
• LogD (pH = 7.4): 1.4876564
• Log P: 1.6884542
• 摩尔折射率: 101.9055 cm^3
• 极化性: 35.927956 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.15
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5