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

• ChemBase编号: 663989
• 分子式: C24H23N5O4
• 平均质量: 445.47052
• 单一同位素质量: 445.17500424
• SMILES: n1c(oc(c1CNC(=O)c1c(onc1CC)C)C)c1cc(NC(=O)c2ncccc2)ccc1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C24H23N5O4/c1-4-18-21(15(3)33-29-18)23(31)26-13-20-14(2)32-24(28-20)16-8-7-9-17(12-16)27-22(30)19-10-5-6-11-25-19/h5-12H,4,13H2,1-3H3,(H,26,31)(H,27,30)
• InChIKey: QXSFRPPBMPLIHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.905627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6757898
• LogD (pH = 7.4): 2.6757925
• Log P: 2.6758056
• 摩尔折射率: 133.8989 cm^3
• 极化性: 45.72146 Å^3
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.16
• LOG S: -6.35
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 6