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

• ChemBase编号: 383550
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: n1c(oc(c1CNC(=O)CCCn1ncnc1)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C)CCCn1cncn1
• InChI: InChI=1S/C23H24N6O3S/c1-15-8-9-20(33-15)22(31)27-18-6-3-5-17(11-18)23-28-19(16(2)32-23)12-25-21(30)7-4-10-29-14-24-13-26-29/h3,5-6,8-9,11,13-14H,4,7,10,12H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: WMOMNWGPVDAUFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.907876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.757522
• LogD (pH = 7.4): 2.757756
• Log P: 2.757772
• 摩尔折射率: 148.9242 cm^3
• 极化性: 47.36707 Å^3
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.26
• LOG S: -6.25
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 9