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

• ChemBase编号: 387290
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: n1c(oc(c1CNC(=O)CCc1c([nH]nc1C)C)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H27N5O3S/c1-14-8-10-22(34-14)24(32)27-19-7-5-6-18(12-19)25-28-21(17(4)33-25)13-26-23(31)11-9-20-15(2)29-30-16(20)3/h5-8,10,12H,9,11,13H2,1-4H3,(H,26,31)(H,27,32)(H,29,30)
• InChIKey: MTWUAXMQMXLDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.907931
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.7267754
• LogD (pH = 7.4): 3.7301505
• Log P: 3.7302067
• 摩尔折射率: 144.6449 cm^3
• 极化性: 49.90565 Å^3
• 极化表面积: 112.91 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: 5
• 质子供体: 3
• Log P: 3.19
• LOG S: -7.28
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8