{[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 546661
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1cc(no1)c1c(OC)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1onc(c1)c1ccccc1OC)C
• InChI: InChI=1S/C19H22N4O2/c1-4-9-23-13-15(14(2)21-23)11-20-12-16-10-18(22-25-16)17-7-5-6-8-19(17)24-3/h4-8,10,13,20H,1,9,11-12H2,2-3H3
• InChIKey: IVYRRXKHJCNCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methyl}({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-{[3-(2-methoxyphenyl)isoxazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9324486
• LogD (pH = 7.4): 2.4608517
• Log P: 2.7064989
• 摩尔折射率: 109.1231 cm^3
• 极化性: 38.442154 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.78
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8