2-[(3,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 536174
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1oc2c(n1)ccc(c2)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H24N4O4/c1-13-17(14(2)27-26-13)12-24-23(28)16-6-7-18-20(11-16)31-22(25-18)10-15-5-8-19(29-3)21(9-15)30-4/h5-9,11H,10,12H2,1-4H3,(H,24,28)(H,26,27)
• InChIKey: NMRFASHDFKXDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3,4-dimethoxybenzyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.256377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3930027
• LogD (pH = 7.4): 2.3957965
• Log P: 2.3958323
• 摩尔折射率: 116.8284 cm^3
• 极化性: 44.8187 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.62
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 5