2,5-dimethyl-N-[2-(5-methyl-4-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide

• ChemBase编号: 390055
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)CCn3nc(cc3)C)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C)CCn1ccc(n1)C
• InChI: InChI=1S/C25H27N5O4/c1-15-9-11-30(29-15)12-10-23(31)26-14-22-18(4)34-25(28-22)19-7-5-6-8-21(19)27-24(32)20-13-16(2)33-17(20)3/h5-9,11,13H,10,12,14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: TYMJZVVXOIFMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(5-methyl-4-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(5-methyl-4-{[3-(3-methylpyrazol-1-yl)propanamido]methyl}-1,3-oxazol-2-yl)phenyl]furan-3-carboxamide
• 别名: 2,5-dimethyl-N-{2-[5-methyl-4-({[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 11.849067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2665482
• LogD (pH = 7.4): 2.2675982
• Log P: 2.2676265
• 摩尔折射率: 150.4532 cm^3
• 极化性: 48.121407 Å^3
• 极化表面积: 115.19 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: 7
• 质子供体: 2
• Log P: 1.16
• LOG S: -6.57
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 8