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

• ChemBase编号: 638336
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C19H25N3O2S/c1-13-17(12-22-10-4-5-15(11-22)18(23)20-2)21-19(24-13)14-6-8-16(25-3)9-7-14/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,23)
• InChIKey: CRXGSCSQOAPULY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.482234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10561613
• LogD (pH = 7.4): 1.6653112
• Log P: 2.4363062
• 摩尔折射率: 112.7449 cm^3
• 极化性: 39.967304 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5