[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 722756
• 分子式: C15H18N2S
• 平均质量: 258.38182
• 单一同位素质量: 258.11906959
• SMILES: s1c(ccc1C)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C15H18N2S/c1-3-9-17(11-14-5-4-8-16-10-14)12-15-7-6-13(2)18-15/h3-8,10H,1,9,11-12H2,2H3
• InChIKey: PEOIVXXRFHDPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4121635
• LogD (pH = 7.4): 3.148312
• Log P: 3.7114353
• 摩尔折射率: 78.1653 cm^3
• 极化性: 29.938065 Å^3
• 极化表面积: 16.13 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: 3.17
• LOG S: -1.48
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6