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

• ChemBase编号: 374102
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: n1c(oc(c1CNC(=O)C1CCOCC1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O5S/c1-15-20(13-25-22(28)16-9-11-31-12-10-16)27-24(32-15)17-3-5-18(6-4-17)26-23(29)21-8-7-19(33-21)14-30-2/h3-8,16H,9-14H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: ABQOWTHDBSPSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxane-4-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5995386
• LogD (pH = 7.4): 2.599523
• Log P: 2.5995438
• 摩尔折射率: 136.939 cm^3
• 极化性: 48.107365 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -5.59
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7