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

• ChemBase编号: 825878
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(nc(c(o1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1)F
• InChI: InChI=1S/C23H25FN4O3/c1-15-21(27-23(31-15)19-11-18(30-2)4-5-20(19)24)14-28(12-16-7-9-25-10-8-16)13-17-3-6-22(29)26-17/h4-5,7-11,17H,3,6,12-14H2,1-2H3,(H,26,29)/t17-/m0/s1
• InChIKey: IJTOMVODUQVIGY-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78711635
• LogD (pH = 7.4): 1.8922479
• Log P: 1.9628016
• 摩尔折射率: 124.1336 cm^3
• 极化性: 44.13422 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: 1.81
• LOG S: -1.61
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7