1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 506314
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C19H23F2N3O3/c1-3-23(4-2)13-7-8-24(11-13)19(25)18-10-15(27-22-18)12-26-14-5-6-16(20)17(21)9-14/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
• InChIKey: LVOLGMMGQAGPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87033945
• LogD (pH = 7.4): 0.5189529
• Log P: 2.474303
• 摩尔折射率: 97.4688 cm^3
• 极化性: 36.25267 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.06
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4