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

• ChemBase编号: 499838
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C23H25FN4O3/c1-15-20(27-23(31-15)17-3-5-19(24)21(11-17)30-2)14-28(12-16-7-9-25-10-8-16)13-18-4-6-22(29)26-18/h3,5,7-11,18H,4,6,12-14H2,1-2H3,(H,26,29)/t18-/m0/s1
• InChIKey: ACOHGLNWICUFGD-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7658765
• LogD (pH = 7.4): 1.8887514
• Log P: 1.9628016
• 摩尔折射率: 124.1336 cm^3
• 极化性: 44.126595 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.1
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7