[(2-methoxyphenyl)methyl](prop-2-en-1-yl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine

• ChemBase编号: 840577
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C19H21N3O2/c1-3-12-22(13-15-6-4-5-7-18(15)23-2)14-16-8-9-19(24-16)17-10-11-20-21-17/h3-11H,1,12-14H2,2H3,(H,20,21)
• InChIKey: NEGPASWIXAHHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](prop-2-en-1-yl){[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](prop-2-en-1-yl){[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-(2-methoxybenzyl)-N-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 10.221924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2255017
• LogD (pH = 7.4): 2.7908332
• Log P: 3.0643525
• 摩尔折射率: 95.8087 cm^3
• 极化性: 37.578663 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -3.98
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 8