{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 433011
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc2c(c1)OCO2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O3/c1-26(13-18-10-19(25-29-18)15-5-3-2-4-6-15)12-17-11-23-24-22(17)16-7-8-20-21(9-16)28-14-27-20/h2-11H,12-14H2,1H3,(H,23,24)
• InChIKey: RLHWKIBACBBDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.477503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.613781
• LogD (pH = 7.4): 3.350617
• Log P: 3.917231
• 摩尔折射率: 109.5155 cm^3
• 极化性: 44.138973 Å^3
• 极化表面积: 76.41 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: -3.5
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 6