{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 686727
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(cc(c(cc1OCC)CNCc1ncc(nc1)C)Cl)OC(C)C
• Canonical SMILES: CCOc1cc(CNCc2cnc(cn2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-5-23-17-6-14(16(19)7-18(17)24-12(2)3)9-20-10-15-11-21-13(4)8-22-15/h6-8,11-12,20H,5,9-10H2,1-4H3
• InChIKey: XFNUDHKZUZCLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][(5-methylpyrazin-2-yl)methyl]amine
• 别名: (2-chloro-5-ethoxy-4-isopropoxybenzyl)[(5-methylpyrazin-2-yl)methyl]amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1593986
• LogD (pH = 7.4): 2.360047
• Log P: 2.4524581
• 摩尔折射率: 95.3213 cm^3
• 极化性: 37.52717 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.9
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 8