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

• ChemBase编号: 466776
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H24ClN3O/c1-17-21(24-22(27-17)18-8-10-19(23)11-9-18)16-25-12-5-13-26(15-14-25)20-6-3-2-4-7-20/h2-4,6-11H,5,12-16H2,1H3
• InChIKey: BAIAFFXZSZEFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0870485
• LogD (pH = 7.4): 3.852478
• Log P: 4.564582
• 摩尔折射率: 121.258 cm^3
• 极化性: 42.798782 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: 4.6
• LOG S: -5.05
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4