(furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 742031
• 分子式: C15H19NOS
• 平均质量: 261.38246
• 单一同位素质量: 261.11873523
• SMILES: c1(cscc1)CN(Cc1occc1)CC=C(C)C
• Canonical SMILES: CC(=CCN(Cc1ccsc1)Cc1ccco1)C
• InChI: InChI=1S/C15H19NOS/c1-13(2)5-7-16(10-14-6-9-18-12-14)11-15-4-3-8-17-15/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: MXPMWIHFTHSXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)(3-methylbut-2-en-1-yl)(thiophen-3-ylmethyl)amine
• 别名: (2-furylmethyl)(3-methylbut-2-en-1-yl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8027995
• LogD (pH = 7.4): 3.4590802
• Log P: 3.8410504
• 摩尔折射率: 77.8282 cm^3
• 极化性: 29.60734 Å^3
• 极化表面积: 16.38 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: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.74
• 极化表面积: 16.38 Å^2
• 可自由旋转的化学键: 6