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

• ChemBase编号: 861816
• 分子式: C23H23ClN4O2
• 平均质量: 422.90732
• 单一同位素质量: 422.15095368
• SMILES: c1(C(N(C(=O)c2cc3nc(oc3cc2)Cc2ccc(Cl)cc2)C)C)c([nH]nc1C)C
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c(o1)ccc(c2)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C23H23ClN4O2/c1-13-22(14(2)27-26-13)15(3)28(4)23(29)17-7-10-20-19(12-17)25-21(30-20)11-16-5-8-18(24)9-6-16/h5-10,12,15H,11H2,1-4H3,(H,26,27)
• InChIKey: JLEYZHBPVZVBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: 2-(4-chlorobenzyl)-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): 3.9527602
• LogD (pH = 7.4): 3.9554365
• Log P: 3.9554708
• 摩尔折射率: 118.0223 cm^3
• 极化性: 45.321445 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: 3.76
• LOG S: -6.89
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5