N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 323315
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)C(NC(=O)C)C(C)C)ccc2)c(oc(c1)C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C)C(C)C
• InChI: InChI=1S/C25H30N4O5/c1-13(2)22(27-17(6)30)24(32)26-12-21-16(5)34-25(29-21)18-8-7-9-19(11-18)28-23(31)20-10-14(3)33-15(20)4/h7-11,13,22H,12H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)
• InChIKey: JGZQITMCWREUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(3-{4-[(2-acetamido-3-methylbutanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N~2~-acetyl-N~1~-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]valinamide

理论计算性质

JChem

• Acid pKa: 11.838734
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1477802
• LogD (pH = 7.4): 2.1477702
• Log P: 2.147785
• 摩尔折射率: 139.053 cm^3
• 极化性: 48.539234 Å^3
• 极化表面积: 126.47 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: 6
• 质子供体: 3
• Log P: 1.98
• LOG S: -5.54
• 极化表面积: 126.47 Å^2
• 可自由旋转的化学键: 7