N-{2-[4-({[(2-butyl-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase编号: 656980
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(nc(c(o1)C)CN(Cc1nc([nH]c1)CCCC)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1)C
• InChI: InChI=1S/C25H29N5O2S/c1-4-5-10-23-26-13-19(27-23)14-30(3)15-22-17(2)32-25(29-22)20-8-6-7-9-21(20)28-24(31)18-11-12-33-16-18/h6-9,11-13,16H,4-5,10,14-15H2,1-3H3,(H,26,27)(H,28,31)
• InChIKey: PVGHJKSRRPVSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[(2-butyl-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC传统名: N-{2-[4-({[(2-butyl-1H-imidazol-4-yl)methyl](methyl)amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• 别名: N-[2-(4-{[[(2-butyl-1H-imidazol-4-yl)methyl](methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.904702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2001286
• LogD (pH = 7.4): 4.348522
• Log P: 4.434877
• 摩尔折射率: 142.9933 cm^3
• 极化性: 50.367596 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.9
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8