[(2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 475203
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1[C@H](CO)CCC1)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C15H20N2O2S/c1-10-5-6-14(20-10)15-16-13(11(2)19-15)8-17-7-3-4-12(17)9-18/h5-6,12,18H,3-4,7-9H2,1-2H3/t12-/m0/s1
• InChIKey: KAQVMWRMUWUZML-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24570294
• LogD (pH = 7.4): 1.929971
• Log P: 2.3608088
• 摩尔折射率: 90.4889 cm^3
• 极化性: 31.251348 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.78
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4