3-(5-methyl-1H-pyrazol-1-yl)-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}propanamide

• ChemBase编号: 352121
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: c1(nc(c(o1)C)CNC(=O)CCn1nccc1C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCn1nccc1C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O4S/c1-18-12-14-27-30(18)15-13-24(31)26-16-23-19(2)34-25(28-23)21-10-6-7-11-22(21)29-35(32,33)17-20-8-4-3-5-9-20/h3-12,14,29H,13,15-17H2,1-2H3,(H,26,31)
• InChIKey: BKSODIOFWJXWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}propanamide
• IUPAC传统名: N-{[5-methyl-2-(2-phenylmethanesulfonamidophenyl)-1,3-oxazol-4-yl]methyl}-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-[(2-{2-[(benzylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 7.4406514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9495952
• LogD (pH = 7.4): 1.7160896
• Log P: 1.9543662
• 摩尔折射率: 154.0847 cm^3
• 极化性: 51.838226 Å^3
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.76
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 9