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

• ChemBase编号: 383416
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: n1c(oc(c1CNC(=O)c1c(OC)cccc1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccccc1OC)C
• InChI: InChI=1S/C26H25N3O5S/c1-16-21(14-27-24(30)20-6-4-5-7-22(20)33-3)29-26(34-16)17-8-10-18(11-9-17)28-25(31)23-13-12-19(35-23)15-32-2/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: MWEKDCDHIDELBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.875036
• LogD (pH = 7.4): 3.8750205
• Log P: 3.8750412
• 摩尔折射率: 145.322 cm^3
• 极化性: 50.812145 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -7.13
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7