{[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 816717
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2sc(cc2)C)cccn1
• Canonical SMILES: Cc1ccc(s1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H20N2OS/c1-14-6-3-4-8-18(14)22-19-16(7-5-11-21-19)12-20-13-17-10-9-15(2)23-17/h3-11,20H,12-13H2,1-2H3
• InChIKey: YYQHRRSDAHXKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-methylphenoxy)pyridin-3-yl]methyl}[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-(2-methylphenoxy)-3-pyridinyl]-N-[(5-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7026067
• LogD (pH = 7.4): 4.436899
• Log P: 5.2053037
• 摩尔折射率: 95.3034 cm^3
• 极化性: 36.744255 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.77
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 6