N-{[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 368040
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)CNC(=O)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-14-19(13-23-10-4-5-16(12-23)11-21-15(2)24)22-20(25-14)17-6-8-18(26-3)9-7-17/h6-9,16H,4-5,10-13H2,1-3H3,(H,21,24)
• InChIKey: NAXUFDSNXGPNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.546443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.034239266
• LogD (pH = 7.4): 1.7677034
• Log P: 2.3227365
• 摩尔折射率: 117.3429 cm^3
• 极化性: 41.80983 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6