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

• ChemBase编号: 712917
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N3O2/c1-4-29-22-12-10-21(11-13-22)25-26-23(20(3)30-25)18-27-14-7-15-28(17-16-27)24-9-6-5-8-19(24)2/h5-6,8-13H,4,7,14-18H2,1-3H3
• InChIKey: YAKKHZVVJWGXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-{[2-(4-ethoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2190313
• LogD (pH = 7.4): 3.9818301
• Log P: 4.673095
• 摩尔折射率: 132.7062 cm^3
• 极化性: 47.069363 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.37
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4