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

• ChemBase编号: 641885
• 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)CN1CCC(NC(=O)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCC(CC1)NC(=O)C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-18(12-22-10-8-16(9-11-22)20-14(2)23)21-19(24-13)15-4-6-17(25-3)7-5-15/h4-7,16H,8-12H2,1-3H3,(H,20,23)
• InChIKey: OMLJUYSMYHIANY-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-4-yl]acetamide
• IUPAC传统名: N-[1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-4-yl]acetamide
• 别名: N-[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: 15.366795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10839829
• LogD (pH = 7.4): 1.501525
• Log P: 1.8205789
• 摩尔折射率: 112.6237 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: 2.42
• LOG S: -3.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5