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

• ChemBase编号: 543593
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(nc(c(o1)C)CN1CC(CC1)N)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCC(C1)N)F
• InChI: InChI=1S/C16H20FN3O2/c1-10-15(9-20-6-5-11(18)8-20)19-16(22-10)13-7-12(21-2)3-4-14(13)17/h3-4,7,11H,5-6,8-9,18H2,1-2H3
• InChIKey: KRAFTAYJEVRZGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9688874
• LogD (pH = 7.4): -0.84671175
• Log P: 1.2985861
• 摩尔折射率: 92.2352 cm^3
• 极化性: 32.06554 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.7
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4