N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 322459
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15-11-19(23-27-15)20(25)22-12-16-5-4-10-24(13-16)14-18-7-6-17(28-18)8-9-21(2,3)26/h6-7,11,16,26H,4-5,10,12-14H2,1-3H3,(H,22,25)
• InChIKey: XCLVYCDEDFWXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methyl]-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.405365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0480812
• LogD (pH = 7.4): 1.7214694
• Log P: 2.6999226
• 摩尔折射率: 109.2145 cm^3
• 极化性: 41.614857 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.61
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7