[(3-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 452031
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(ccs1)C)CN(CC1COCC1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccn1)CC1COCC1
• InChI: InChI=1S/C17H22N2OS/c1-14-6-9-21-17(14)12-19(10-15-5-8-20-13-15)11-16-4-2-3-7-18-16/h2-4,6-7,9,15H,5,8,10-13H2,1H3
• InChIKey: FTGOMFJKPWPBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.95

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29525906
• LogD (pH = 7.4): 2.0688534
• Log P: 2.9479928
• 摩尔折射率: 87.059 cm^3
• 极化性: 33.80742 Å^3
• 极化表面积: 25.36 Å^2