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

• ChemBase编号: 466408
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)Cc1ccccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C23H25FN2O2/c1-16-22(25-23(28-16)20-11-10-19(27-2)12-21(20)24)15-26(14-18-8-9-18)13-17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13-15H2,1-2H3
• InChIKey: GVKHEDPEYFYHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(2-fluoro-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): 2.1091247
• LogD (pH = 7.4): 3.880142
• Log P: 4.6524186
• 摩尔折射率: 118.2734 cm^3
• 极化性: 41.95447 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: 4.96
• LOG S: -4.34
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7