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

• ChemBase编号: 636643
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: s1c(ccc1C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C17H22N2OS/c1-14-7-8-17(21-14)13-19(12-16-6-4-10-20-16)11-15-5-2-3-9-18-15/h2-3,5,7-9,16H,4,6,10-13H2,1H3
• InChIKey: TZOBXVYLQBPWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7607514
• LogD (pH = 7.4): 3.2604778
• Log P: 3.4802463
• 摩尔折射率: 86.7351 cm^3
• 极化性: 33.810974 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: 2.61
• LOG S: -1.33
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6