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

• ChemBase编号: 653789
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H18F2N4O2/c1-10-17(23-26-22-10)16-4-3-7-24(16)9-15-11(2)25-18(21-15)13-6-5-12(19)8-14(13)20/h5-6,8,16H,3-4,7,9H2,1-2H3
• InChIKey: KKOATTGKQCLMBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7561309
• LogD (pH = 7.4): 2.5607529
• Log P: 2.5916555
• 摩尔折射率: 101.8108 cm^3
• 极化性: 34.264286 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.34
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4