5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 439274
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2CC(CNC(=O)c3noc(c3)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C20H25N3O3S/c1-13-9-17(22-26-13)19(24)21-10-14-5-4-8-23(11-14)20(25)16-12-27-18-7-3-2-6-15(16)18/h9,12,14H,2-8,10-11H2,1H3,(H,21,24)
• InChIKey: NMYUDSRIUGTKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-{[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperidin-3-yl]methyl}isoxazole-3-carboxamide

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): 2.972687
• LogD (pH = 7.4): 2.9726837
• Log P: 2.9726872
• 摩尔折射率: 105.8909 cm^3
• 极化性: 38.88095 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4