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

• ChemBase编号: 403934
• 分子式: C23H22N4O6
• 平均质量: 450.44398
• 单一同位素质量: 450.15393444
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C23H22N4O6/c1-13-10-18(27-33-13)21(28)24-11-19-14(2)31-23(26-19)15-4-6-16(7-5-15)25-22(29)20-9-8-17(32-20)12-30-3/h4-10H,11-12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: MOAYOGFDYBBNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9175901
• LogD (pH = 7.4): 1.9174777
• Log P: 1.9175965
• 摩尔折射率: 130.6729 cm^3
• 极化性: 44.32427 Å^3
• 极化表面积: 132.63 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: 8
• 质子供体: 2
• Log P: 1.51
• LOG S: -6.11
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 7