[(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 464831
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: s1c(ccc1C)CN(CC1COCC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccncc1)CC1CCOC1
• InChI: InChI=1S/C17H22N2OS/c1-14-2-3-17(21-14)12-19(11-16-6-9-20-13-16)10-15-4-7-18-8-5-15/h2-5,7-8,16H,6,9-13H2,1H3
• InChIKey: AVXXXEXXQSWUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2314949
• LogD (pH = 7.4): 1.3370157
• Log P: 2.9989603
• 摩尔折射率: 87.5963 cm^3
• 极化性: 33.80987 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: 2.21
• LOG S: -0.99
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6