5-methyl-N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 677241
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(CNC(=O)c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-11-8-14(18-23-11)16(20)17-9-13-4-3-7-19(10-13)25(21,22)15-6-5-12(2)24-15/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,17,20)
• InChIKey: JURCCMLLBFUVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(5-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.430811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9552407
• LogD (pH = 7.4): 1.9552373
• Log P: 1.9552408
• 摩尔折射率: 95.7663 cm^3
• 极化性: 36.705723 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.48
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4