N-[3-(5-methyl-4-{[(3-methylfuran-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 314448
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: n1c(oc(c1CNC(=O)c1c(cco1)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1occc1C)c1cccc(c1)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H20N4O4/c1-14-9-11-30-20(14)22(29)25-13-19-15(2)31-23(27-19)16-6-5-7-17(12-16)26-21(28)18-8-3-4-10-24-18/h3-12H,13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: QDCWOJYWKGQSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[(3-methylfuran-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4-{[(3-methylfuran-2-yl)formamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-(5-methyl-4-{[(3-methyl-2-furoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.933059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8534522
• LogD (pH = 7.4): 2.8534486
• Log P: 2.8534608
• 摩尔折射率: 125.5209 cm^3
• 极化性: 42.987602 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.32
• LOG S: -6.17
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6