[(3-methoxyphenyl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(prop-2-en-1-yl)amine

• ChemBase编号: 344174
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: s1c(ccc1CN(Cc1cc(OC)ccc1)CC=C)C1OCCC1
• Canonical SMILES: C=CCN(Cc1ccc(s1)C1CCCO1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H25NO2S/c1-3-11-21(14-16-6-4-7-17(13-16)22-2)15-18-9-10-20(24-18)19-8-5-12-23-19/h3-4,6-7,9-10,13,19H,1,5,8,11-12,14-15H2,2H3
• InChIKey: WEPPLMMQKYKNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methoxyphenyl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})(prop-2-en-1-yl)amine
• IUPAC传统名: [(3-methoxyphenyl)methyl]({[5-(oxolan-2-yl)thiophen-2-yl]methyl})prop-2-en-1-ylamine
• 别名: N-(3-methoxybenzyl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3239915
• LogD (pH = 7.4): 4.0544014
• Log P: 4.599356
• 摩尔折射率: 100.2915 cm^3
• 极化性: 38.91048 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.13
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8