N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 352572
• 分子式: C15H18ClN3O3S
• 平均质量: 355.83972
• 单一同位素质量: 355.07574013
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H18ClN3O3S/c16-14-4-3-12(23-14)7-17-15(21)13-6-11(22-18-13)9-19-5-1-2-10(20)8-19/h3-4,6,10,20H,1-2,5,7-9H2,(H,17,21)
• InChIKey: RWIOCFSYTGLHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.054403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37856844
• LogD (pH = 7.4): 1.7097307
• Log P: 1.8422135
• 摩尔折射率: 88.494 cm^3
• 极化性: 33.771053 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.52
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5