[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 693294
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(cscc1)CN(Cc1nc(ccc1)C)CC1OCCC1
• Canonical SMILES: Cc1cccc(n1)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C17H22N2OS/c1-14-4-2-5-16(18-14)11-19(10-15-7-9-21-13-15)12-17-6-3-8-20-17/h2,4-5,7,9,13,17H,3,6,8,10-12H2,1H3
• InChIKey: BRVKUSBMNGXXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(6-methylpyridin-2-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.429146
• LogD (pH = 7.4): 2.7162437
• Log P: 2.8333163
• 摩尔折射率: 86.4862 cm^3
• 极化性: 33.812256 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: 3.03
• LOG S: -1.68
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6