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

• ChemBase编号: 686413
• 分子式: C24H28FN3O3
• 平均质量: 425.4958232
• 单一同位素质量: 425.21146999
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(cc2)F)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(c(o1)C)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O3/c1-17-21(26-24(31-17)20-6-4-7-22(29-2)23(20)30-3)16-27-12-5-13-28(15-14-27)19-10-8-18(25)9-11-19/h4,6-11H,5,12-16H2,1-3H3
• InChIKey: OGFXHBHCLXLWPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4986097
• LogD (pH = 7.4): 3.232283
• Log P: 3.7878964
• 摩尔折射率: 129.596 cm^3
• 极化性: 45.624237 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 4