(1,3-benzoxazol-2-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 345167
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN(Cc1nc2c(o1)cccc2)C
• InChI: InChI=1S/C21H22N4O3/c1-25(13-20-23-17-6-4-5-7-18(17)28-20)12-14-11-22-24-21(14)16-9-8-15(26-2)10-19(16)27-3/h4-11H,12-13H2,1-3H3,(H,22,24)
• InChIKey: ZHYMZDWBOZXOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzoxazol-2-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzoxazol-2-ylmethyl)({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: (1,3-benzoxazol-2-ylmethyl){[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.310763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1167206
• LogD (pH = 7.4): 2.742392
• Log P: 3.080819
• 摩尔折射率: 106.5834 cm^3
• 极化性: 43.27887 Å^3
• 极化表面积: 76.41 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: 1
• Log P: 2.37
• LOG S: -2.78
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5