N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 359983
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc2oc(nc2cc1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C23H24N4O3/c1-14(19-13-27(3)26-15(19)2)24-23(28)17-7-10-20-21(12-17)30-22(25-20)11-16-5-8-18(29-4)9-6-16/h5-10,12-14H,11H2,1-4H3,(H,24,28)
• InChIKey: VXGGFMCLLJYMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.893513
• LogD (pH = 7.4): 2.8941848
• Log P: 2.8941934
• 摩尔折射率: 124.8503 cm^3
• 极化性: 44.132553 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.08
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5