{[4-(methylsulfanyl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 714440
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: c1(c(CNCc2ccc(SC)cc2)cccn1)Oc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H20N2OS/c1-24-19-11-9-16(10-12-19)14-21-15-17-6-5-13-22-20(17)23-18-7-3-2-4-8-18/h2-13,21H,14-15H2,1H3
• InChIKey: PKTMIMJFRAZBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(methylsulfanyl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: {[4-(methylsulfanyl)phenyl]methyl}[(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-[4-(methylthio)phenyl]-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1256704
• LogD (pH = 7.4): 3.8485708
• Log P: 4.7613573
• 摩尔折射率: 101.0749 cm^3
• 极化性: 39.48778 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.76
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6