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

• ChemBase编号: 373598
• 分子式: C23H25N3O5S
• 平均质量: 455.5267
• 单一同位素质量: 455.15149192
• SMILES: n1c(oc(c1CNC(=O)C1OCCC1)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H25N3O5S/c1-14-18(12-24-21(27)19-4-3-11-30-19)26-23(31-14)15-5-7-16(8-6-15)25-22(28)20-10-9-17(32-20)13-29-2/h5-10,19H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: SLCGSWKWIZTQHO-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]oxolane-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]oxolane-2-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.671412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.622165
• LogD (pH = 7.4): 2.6221483
• Log P: 2.6221702
• 摩尔折射率: 131.928 cm^3
• 极化性: 46.27359 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: 1.85
• LOG S: -5.25
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 7