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

• ChemBase编号: 341791
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H26N2O2/c1-17-22(24-23(27-17)20-10-12-21(26-2)13-11-20)16-25(15-19-8-9-19)14-18-6-4-3-5-7-18/h3-7,10-13,19H,8-9,14-16H2,1-2H3
• InChIKey: PORUWEDSEZEVLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9469293
• LogD (pH = 7.4): 3.7190897
• Log P: 4.5097165
• 摩尔折射率: 118.057 cm^3
• 极化性: 42.328045 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.09
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7