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

• ChemBase编号: 463787
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H19F2N3O3/c1-21(2)11-6-7-22(8-11)17(23)13-9-25-15(20-13)10-24-14-5-3-4-12(18)16(14)19/h3-5,9,11H,6-8,10H2,1-2H3
• InChIKey: CQDZDYASHVGAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6049805
• LogD (pH = 7.4): 0.065362126
• Log P: 1.4911985
• 摩尔折射率: 86.6885 cm^3
• 极化性: 32.60712 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.15
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4