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

• ChemBase编号: 478574
• 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)CNCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1noc(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N4O2/c1-4-9-23-13-16(14(2)21-23)11-20-12-17-10-19(25-22-17)15-5-7-18(24-3)8-6-15/h4-8,10,13,20H,1,9,11-12H2,2-3H3
• InChIKey: GCNSFDQATHRKHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72596455
• LogD (pH = 7.4): 2.1979399
• Log P: 2.4021204
• 摩尔折射率: 108.9729 cm^3
• 极化性: 38.438038 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: 1.88
• LOG S: -2.26
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8