(cyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})propylamine

• ChemBase编号: 608702
• 分子式: C18H22F2N2O
• 平均质量: 320.3768864
• 单一同位素质量: 320.17001977
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)CCC)c1c(c(F)ccc1)F
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1cccc(c1F)F)CC1CC1
• InChI: InChI=1S/C18H22F2N2O/c1-3-9-22(10-13-7-8-13)11-16-12(2)23-18(21-16)14-5-4-6-15(19)17(14)20/h4-6,13H,3,7-11H2,1-2H3
• InChIKey: AJZZBZLQEMBSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})propylamine
• IUPAC传统名: (cyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})propylamine
• 别名: (cyclopropylmethyl){[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}propylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.067337
• LogD (pH = 7.4): 2.766162
• Log P: 4.107649
• 摩尔折射率: 96.6866 cm^3
• 极化性: 33.20524 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.24
• LOG S: -4.04
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5