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

• ChemBase编号: 387244
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(n1C)cccc2)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1nc(oc1C)c1ccccc1NC(=O)c1cscc1
• InChI: InChI=1S/C26H25N5O2S/c1-17-22(14-30(2)15-24-27-21-10-6-7-11-23(21)31(24)3)29-26(33-17)19-8-4-5-9-20(19)28-25(32)18-12-13-34-16-18/h4-13,16H,14-15H2,1-3H3,(H,28,32)
• InChIKey: NIPWRBNOINFZLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.923109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7383103
• LogD (pH = 7.4): 4.325916
• Log P: 4.342238
• 摩尔折射率: 145.4253 cm^3
• 极化性: 52.34607 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.51
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7