[1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 740374
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)CC=C)C)CNC(COc1c(cccc1C)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC(COc1c(C)cccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-6-10-22-12-18(17(5)21-22)11-20-16(4)13-23-19-14(2)8-7-9-15(19)3/h6-9,12,16,20H,1,10-11,13H2,2-5H3
• InChIKey: GZXZZTYUHHMLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(2,6-dimethylphenoxy)propan-2-yl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2,6-dimethylphenoxy)propan-2-amine

理论计算性质

JChem

• 摩尔折射率: 107.017 cm^3
• 极化性: 36.89119 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9416025
• LogD (pH = 7.4): 2.5016935
• Log P: 3.909542

Provided by Chembridge

• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -3.8