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

• ChemBase编号: 694647
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccccc1)CC1CC1)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-21(25-23(28-16)19-10-11-20(24)22(12-19)27-2)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: YYGXZVAGHFCSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl){[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: benzyl(cyclopropylmethyl){[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amine
• 别名: N-benzyl-1-cyclopropyl-N-{[2-(4-fluoro-3-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): 2.0933774
• LogD (pH = 7.4): 3.8653378
• Log P: 4.6524186
• 摩尔折射率: 118.2734 cm^3
• 极化性: 41.9499 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: 4.75
• LOG S: -4.52
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7