methyl[(2-methylpyridin-4-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 577482
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: s1c(ccc1CN(Cc1cc(ncc1)C)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1ccnc(c1)C
• InChI: InChI=1S/C17H22N2OS/c1-13-10-14(7-8-18-13)11-19(2)12-15-5-6-17(21-15)16-4-3-9-20-16/h5-8,10,16H,3-4,9,11-12H2,1-2H3
• InChIKey: BUPGBAIZSKRJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methylpyridin-4-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[(2-methylpyridin-4-yl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-1-(2-methylpyridin-4-yl)-N-{[5-(tetrahydrofuran-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): 0.5058375
• LogD (pH = 7.4): 2.2776003
• Log P: 2.9394755
• 摩尔折射率: 87.1002 cm^3
• 极化性: 33.812492 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: 2.45
• LOG S: -1.19
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5