N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 358923
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(nc(c(o1)C)CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1oc(c(n1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C29H31N5O3/c1-18-15-19(2)34(33-18)17-21-11-13-23(14-12-21)27(35)30-16-26-20(3)37-29(32-26)24-9-4-5-10-25(24)31-28(36)22-7-6-8-22/h4-5,9-15,22H,6-8,16-17H2,1-3H3,(H,30,35)(H,31,36)
• InChIKey: UNQBLMZBIHVYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.621809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9622989
• LogD (pH = 7.4): 3.9650326
• Log P: 3.96507
• 摩尔折射率: 165.2046 cm^3
• 极化性: 53.97701 Å^3
• 极化表面积: 102.05 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: 2
• Log P: 2.31
• LOG S: -8.13
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8