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

• ChemBase编号: 495209
• 分子式: C23H24N6O4S
• 平均质量: 480.53946
• 单一同位素质量: 480.15797428
• SMILES: n1c(oc(c1CNC(=O)CCn1ncnc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)CCn1cncn1
• InChI: InChI=1S/C23H24N6O4S/c1-15-19(11-25-21(30)9-10-29-14-24-13-26-29)28-23(33-15)16-3-5-17(6-4-16)27-22(31)20-8-7-18(34-20)12-32-2/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,27,31)
• InChIKey: YQSGEGVYPPIFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8312179
• LogD (pH = 7.4): 1.8314421
• Log P: 1.8314661
• 摩尔折射率: 150.4641 cm^3
• 极化性: 48.166153 Å^3
• 极化表面积: 124.17 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: 8
• 质子供体: 2
• Log P: 1.33
• LOG S: -5.54
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9