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

• ChemBase编号: 327690
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O/c1-17-6-3-4-7-22(17)27-13-5-12-26(14-15-27)16-21-18(2)28-23(25-21)19-8-10-20(24)11-9-19/h3-4,6-11H,5,12-16H2,1-2H3
• InChIKey: HVTLJJCCPIGPTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1744463
• LogD (pH = 7.4): 3.9357376
• Log P: 4.61666
• 摩尔折射率: 121.7108 cm^3
• 极化性: 42.3407 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4