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

• ChemBase编号: 383681
• 分子式: C23H21N5O5
• 平均质量: 447.44334
• 单一同位素质量: 447.1542688
• SMILES: n1c(oc(c1CNC(=O)c1nccnc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cnccn1
• InChI: InChI=1S/C23H21N5O5/c1-14-18(12-26-21(29)19-11-24-9-10-25-19)28-23(32-14)15-3-5-16(6-4-15)27-22(30)20-8-7-17(33-20)13-31-2/h3-11H,12-13H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: ZDVOTCVNQKBVIQ-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]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyrazine-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.961509
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9181384
• LogD (pH = 7.4): 0.91803163
• Log P: 0.91814494
• 摩尔折射率: 129.7674 cm^3
• 极化性: 44.747524 Å^3
• 极化表面积: 132.38 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: 1.27
• LOG S: -5.53
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 7