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

• ChemBase编号: 316269
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccccc2)CCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O2/c1-18-16-24(29-4)19(2)15-22(18)25-26-23(20(3)30-25)17-27-11-8-12-28(14-13-27)21-9-6-5-7-10-21/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3
• InChIKey: NLSUDWFHDGFWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3357675
• LogD (pH = 7.4): 4.1028867
• Log P: 4.8297086
• 摩尔折射率: 132.9988 cm^3
• 极化性: 46.99112 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.18
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4