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

• ChemBase编号: 508114
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1CCCOCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN1CCOCCC1)C
• InChI: InChI=1S/C19H26N2O4/c1-13-17(22-3)7-6-15(18(13)23-4)19-20-16(14(2)25-19)12-21-8-5-10-24-11-9-21/h6-7H,5,8-12H2,1-4H3
• InChIKey: ZRSVITBBBMZPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-oxazepane
• 别名: 4-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 0.50598896
• LogD (pH = 7.4): 1.991868
• Log P: 2.2018757
• 摩尔折射率: 106.9467 cm^3
• 极化性: 37.69025 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: 3.26
• LOG S: -3.5
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5