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

• ChemBase编号: 719627
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H21FN4O3/c1-11-18(23-27-22-11)16-5-4-8-24(16)10-15-12(2)26-19(21-15)13-6-7-14(20)17(9-13)25-3/h6-7,9,16H,4-5,8,10H2,1-3H3
• InChIKey: MXIKKPJETQYSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-(1-{[2-(4-fluoro-3-methoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3867165
• LogD (pH = 7.4): 2.2543893
• Log P: 2.2912824
• 摩尔折射率: 108.0576 cm^3
• 极化性: 37.059727 Å^3
• 极化表面积: 77.42 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.93
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 4