{[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 838624
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(cc(cc1)CNCc1ncc(nc1)C)OCC)OC(CC)C
• Canonical SMILES: CCOc1cc(CNCc2cnc(cn2)C)ccc1OC(CC)C
• InChI: InChI=1S/C19H27N3O2/c1-5-15(4)24-18-8-7-16(9-19(18)23-6-2)11-20-12-17-13-21-14(3)10-22-17/h7-10,13,15,20H,5-6,11-12H2,1-4H3
• InChIKey: XYMPMVIBLBFBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-ethoxyphenyl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-ethoxy-4-(sec-butoxy)phenyl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: (4-sec-butoxy-3-ethoxybenzyl)[(5-methylpyrazin-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49545
• LogD (pH = 7.4): 2.075737
• Log P: 2.3709357
• 摩尔折射率: 95.0405 cm^3
• 极化性: 37.502666 Å^3
• 极化表面积: 56.27 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.53
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 9