methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 419187
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: s1c(ccc1CN(CCc1ncccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCc1ccccn1
• InChI: InChI=1S/C18H24N2OS/c1-20(12-10-15-6-2-4-11-19-15)14-16-8-9-18(22-16)17-7-3-5-13-21-17/h2,4,6,8-9,11,17H,3,5,7,10,12-14H2,1H3
• InChIKey: PPUBUBNEFOVJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)thiophen-2-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-2-pyridin-2-yl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56713045
• LogD (pH = 7.4): 2.2915156
• Log P: 3.5711586
• 摩尔折射率: 91.2869 cm^3
• 极化性: 35.65868 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -1.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6