methyl[(3-methylpyridin-2-yl)methyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 545216
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: s1c(ccc1CN(Cc1ncccc1C)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ncccc1C)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C18H24N2OS/c1-14-6-5-10-19-16(14)13-20(2)12-15-8-9-18(22-15)17-7-3-4-11-21-17/h5-6,8-10,17H,3-4,7,11-13H2,1-2H3
• InChIKey: YVZQSADNSKLISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-2-yl)methyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-2-yl)methyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2720942
• LogD (pH = 7.4): 3.6807258
• Log P: 3.8475673
• 摩尔折射率: 91.6287 cm^3
• 极化性: 35.656338 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -1.52
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5