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

• ChemBase编号: 318989
• 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)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C20H27N3O2S/c1-14-18(13-23-10-8-15(9-11-23)12-19(24)21-2)22-20(25-14)16-4-6-17(26-3)7-5-16/h4-7,15H,8-13H2,1-3H3,(H,21,24)
• InChIKey: XTEHCCRQVJASKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.487065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33294988
• LogD (pH = 7.4): 2.0241842
• Log P: 2.469
• 摩尔折射率: 117.474 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: 2.7
• LOG S: -4.23
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6