2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 828486
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(N(C(=O)c2cc3nc(oc3cc2)Cc2ccccc2)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-14-22(15(2)26-25-14)16(3)27(4)23(28)18-10-11-20-19(13-18)24-21(29-20)12-17-8-6-5-7-9-17/h5-11,13,16H,12H2,1-4H3,(H,25,26)
• InChIKey: BRWZEIZFASLXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-benzyl-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3487155
• LogD (pH = 7.4): 3.3513918
• Log P: 3.3514261
• 摩尔折射率: 113.2175 cm^3
• 极化性: 43.463974 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.15
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5