1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 532295
• 分子式: C20H23F2N3O3
• 平均质量: 391.4117264
• 单一同位素质量: 391.17074805
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H23F2N3O3/c21-15-4-3-5-17(19(15)22)27-13-18-23-16(12-28-18)20(26)25-10-6-14(7-11-25)24-8-1-2-9-24/h3-5,12,14H,1-2,6-11,13H2
• InChIKey: VBVSMTRKOHJGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-({2-[(2,3-difluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.447707
• LogD (pH = 7.4): -0.22855832
• Log P: 1.9569557
• 摩尔折射率: 99.0949 cm^3
• 极化性: 37.365147 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: 1.18
• LOG S: -3.34
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5