benzyl(cyclopropylmethyl){[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 394105
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)Cc1ccccc1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C25H30N2O3/c1-17-23(28-3)13-12-21(24(17)29-4)25-26-22(18(2)30-25)16-27(15-20-10-11-20)14-19-8-6-5-7-9-19/h5-9,12-13,20H,10-11,14-16H2,1-4H3
• InChIKey: HFKVQXUGSVPOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3162801
• LogD (pH = 7.4): 4.08767
• Log P: 4.8654666
• 摩尔折射率: 129.5614 cm^3
• 极化性: 46.599773 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.52
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7