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

• ChemBase编号: 435390
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: n1c(oc(c1CNC(=O)C1CCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCC1
• InChI: InChI=1S/C24H27N3O5/c1-15-20(13-25-22(28)16-5-3-4-6-16)27-24(31-15)17-7-9-18(10-8-17)26-23(29)21-12-11-19(32-21)14-30-2/h7-12,16H,3-6,13-14H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: FOQNYPYWJMLHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(cyclopentylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{4-[(cyclopentylformamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[4-(4-{[(cyclopentylcarbonyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.963117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7823923
• LogD (pH = 7.4): 2.7822857
• Log P: 2.7823985
• 摩尔折射率: 130.3839 cm^3
• 极化性: 45.593388 Å^3
• 极化表面积: 106.6 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: 2.05
• LOG S: -5.79
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7