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

• ChemBase编号: 702329
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(c1nocc1)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(c1nocc1)C)C)C
• InChI: InChI=1S/C14H20N4O/c1-5-7-18-10-13(11(2)15-18)9-17(4)12(3)14-6-8-19-16-14/h5-6,8,10,12H,1,7,9H2,2-4H3
• InChIKey: KGLRTQUCGQOHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97189456
• LogD (pH = 7.4): 1.9006892
• Log P: 1.9443773
• 摩尔折射率: 87.2846 cm^3
• 极化性: 28.641191 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6