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

• ChemBase编号: 503459
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(nc(c(o1)C)CN(CC1NC(=O)CC1)C(C)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(C(C)C)CC1CCC(=O)N1)F
• InChI: InChI=1S/C20H26FN3O3/c1-12(2)24(10-14-5-8-19(25)22-14)11-18-13(3)27-20(23-18)16-9-15(26-4)6-7-17(16)21/h6-7,9,12,14H,5,8,10-11H2,1-4H3,(H,22,25)
• InChIKey: NYOFYCOCZQCAIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.681866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058443654
• LogD (pH = 7.4): 1.7606277
• Log P: 2.229384
• 摩尔折射率: 110.8453 cm^3
• 极化性: 39.129128 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.13
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5