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

• ChemBase编号: 464728
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2c(oc(c2)C)C)ccc1)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C26H29N5O4/c1-14-10-15(2)31(30-14)17(4)24(32)27-13-23-19(6)35-26(29-23)20-8-7-9-21(12-20)28-25(33)22-11-16(3)34-18(22)5/h7-12,17H,13H2,1-6H3,(H,27,32)(H,28,33)
• InChIKey: KULNMQVTXSDXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.953785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7965794
• LogD (pH = 7.4): 2.798898
• Log P: 2.7989392
• 摩尔折射率: 155.3974 cm^3
• 极化性: 49.877037 Å^3
• 极化表面积: 115.19 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: 2.6
• LOG S: -7.44
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 7