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

• ChemBase编号: 411177
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(nc(c(o1)C)CN(CC1CC1)CC1OCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-13-18(23-20(26-13)16-5-2-6-17(21)19(16)22)12-24(10-14-7-8-14)11-15-4-3-9-25-15/h2,5-6,14-15H,3-4,7-12H2,1H3
• InChIKey: RZRWAZUCXFJEBE-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})(oxolan-2-ylmethyl)amine
• IUPAC传统名: (cyclopropylmethyl)({[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: (cyclopropylmethyl){[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(tetrahydro-2-furanylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1680356
• LogD (pH = 7.4): 2.9334903
• Log P: 3.6469076
• 摩尔折射率: 105.6687 cm^3
• 极化性: 36.876534 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.89
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7