(furan-2-ylmethyl)(oxolan-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 740329
• 分子式: C15H19NO2S
• 平均质量: 277.38186
• 单一同位素质量: 277.11364985
• SMILES: c1(cscc1)CN(Cc1occc1)CC1COCC1
• Canonical SMILES: O1CCC(C1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C15H19NO2S/c1-2-15(18-5-1)10-16(8-13-3-6-17-11-13)9-14-4-7-19-12-14/h1-2,4-5,7,12-13H,3,6,8-11H2
• InChIKey: LLNZOHQOHVPPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(oxolan-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(oxolan-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)(tetrahydrofuran-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.71
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.43290025
• LogD (pH = 7.4): 1.3048187
• Log P: 2.4985793
• 摩尔折射率: 77.3037 cm^3
• 极化性: 29.813507 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2