N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-4-oxo-4-phenylbutanamide

• ChemBase编号: 328094
• 分子式: C24H23N5O4S
• 平均质量: 477.53552
• 单一同位素质量: 477.14707524
• SMILES: n1c(oc(c1CNC(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C24H23N5O4S/c1-16-19(28-24(33-16)21-8-5-11-34-21)13-25-23(32)15-29-14-18(12-26-29)27-22(31)10-9-20(30)17-6-3-2-4-7-17/h2-8,11-12,14H,9-10,13,15H2,1H3,(H,25,32)(H,27,31)
• InChIKey: YJZISFUVQHBPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-{1-[({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}carbamoyl)methyl]pyrazol-4-yl}-4-oxo-4-phenylbutanamide
• 别名: N-{1-[2-({[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.77849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8619323
• LogD (pH = 7.4): 1.8619334
• Log P: 1.8619508
• 摩尔折射率: 149.2793 cm^3
• 极化性: 48.41809 Å^3
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.97
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 10