{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 578651
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(ccc(c1)CNC(Cc1nccnc1)C)OCC)CC=C
• Canonical SMILES: C=CCc1cc(CNC(Cc2cnccn2)C)ccc1OCC
• InChI: InChI=1S/C19H25N3O/c1-4-6-17-12-16(7-8-19(17)23-5-2)13-22-15(3)11-18-14-20-9-10-21-18/h4,7-10,12,14-15,22H,1,5-6,11,13H2,2-3H3
• InChIKey: LBBVWFPSXOSLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: (3-allyl-4-ethoxybenzyl)(1-methyl-2-pyrazin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29952464
• LogD (pH = 7.4): 0.88758373
• Log P: 2.8534899
• 摩尔折射率: 93.6999 cm^3
• 极化性: 36.604546 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.01
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 9