5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 333324
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-8-15(20-25-12)17(22)19-9-13-4-3-7-21(10-13)18(23)16-6-5-14(24-16)11-26-2/h5-6,8,13H,3-4,7,9-11H2,1-2H3,(H,19,22)
• InChIKey: FBXYJCLEMIGSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-[(1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3029207
• LogD (pH = 7.4): 1.3029171
• Log P: 1.3029207
• 摩尔折射率: 101.2827 cm^3
• 极化性: 37.37632 Å^3
• 极化表面积: 88.58 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -5.46
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 5