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

• ChemBase编号: 349650
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(C(C)C)CC1CCC(=O)N1)C
• InChI: InChI=1S/C20H26FN3O3/c1-12(2)24(10-15-6-8-19(25)22-15)11-17-13(3)27-20(23-17)14-5-7-16(21)18(9-14)26-4/h5,7,9,12,15H,6,8,10-11H2,1-4H3,(H,22,25)
• InChIKey: BFIRRXAHBASMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03516137
• LogD (pH = 7.4): 1.7442483
• Log P: 2.229384
• 摩尔折射率: 110.8453 cm^3
• 极化性: 39.12153 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: 2.22
• LOG S: -2.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5