(furan-3-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 414881
• 分子式: C15H21NOS
• 平均质量: 263.39834
• 单一同位素质量: 263.1343853
• SMILES: c1(c(ccs1)C)CN(Cc1cocc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1ccoc1)C
• InChI: InChI=1S/C15H21NOS/c1-12(2)8-16(9-14-4-6-17-11-14)10-15-13(3)5-7-18-15/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: PZPJEHVNZOINFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: (3-furylmethyl)isobutyl[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.207615
• LogD (pH = 7.4): 2.758209
• Log P: 4.4499674
• 摩尔折射率: 77.402 cm^3
• 极化性: 29.764128 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: 4.47
• LOG S: -3.93
• 极化表面积: 16.38 Å^2
• 可自由旋转的化学键: 6