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

• ChemBase编号: 607276
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C24H28N2O3/c1-17-21(16-26(15-19-9-10-19)14-18-7-5-4-6-8-18)25-24(29-17)20-11-12-22(27-2)23(13-20)28-3/h4-8,11-13,19H,9-10,14-16H2,1-3H3
• InChIKey: LOJCWZWOMDXMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(3,4-dimethoxyphenyl)-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): 1.7916607
• LogD (pH = 7.4): 3.563694
• Log P: 4.352045
• 摩尔折射率: 124.5202 cm^3
• 极化性: 44.82985 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: 4.45
• LOG S: -3.94
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7