N-[3-(4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 331190
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: n1(nc(nc1C)C)CC(=O)NCc1nc(oc1C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)Cn1nc(nc1C)C)C
• InChI: InChI=1S/C23H24N6O3S/c1-13-8-9-20(33-13)22(31)26-18-7-5-6-17(10-18)23-27-19(14(2)32-23)11-24-21(30)12-29-16(4)25-15(3)28-29/h5-10H,11-12H2,1-4H3,(H,24,30)(H,26,31)
• InChIKey: RTNXJCHZGSJGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(dimethyl-1H-1,2,4-triazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(dimethyl-1,2,4-triazol-1-yl)acetamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-methylthiophene-2-carboxamide
• 别名: N-{3-[4-({[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 2.87
• LOG S: -6.83
• 极化表面积: 114.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.853522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0974052
• LogD (pH = 7.4): 3.0981913
• Log P: 3.098216
• 摩尔折射率: 148.5349 cm^3
• 极化性: 47.212814 Å^3
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 7