[(2-methoxyphenyl)methyl](prop-2-en-1-yl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 819790
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1ncc(CN(Cc2c(OC)cccc2)CC=C)cc1)(F)(F)F
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c1-3-10-23(13-15-6-4-5-7-16(15)24-2)12-14-8-9-17(22-11-14)18(19,20)21/h3-9,11H,1,10,12-13H2,2H3
• InChIKey: CREULNSBLMLEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl](prop-2-en-1-yl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: [(2-methoxyphenyl)methyl](prop-2-en-1-yl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: N-(2-methoxybenzyl)-N-{[6-(trifluoromethyl)pyridin-3-yl]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): 2.8050122
• LogD (pH = 7.4): 4.1289535
• Log P: 4.258721
• 摩尔折射率: 88.284 cm^3
• 极化性: 32.99458 Å^3
• 极化表面积: 25.36 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: 3.97
• LOG S: -4.04
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7