(butan-2-yl)(3-phenylprop-2-yn-1-yl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 548282
• 分子式: C17H20N2S
• 平均质量: 284.4191
• 单一同位素质量: 284.13471965
• SMILES: n1c(scc1)CN(CC#Cc1ccccc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nccs1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C17H20N2S/c1-3-15(2)19(14-17-18-11-13-20-17)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,11,13,15H,3,12,14H2,1-2H3
• InChIKey: AIJMWEMDJPEIAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(3-phenylprop-2-yn-1-yl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: (3-phenylprop-2-yn-1-yl)(sec-butyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-(sec-butyl)-3-phenyl-N-(1,3-thiazol-2-ylmethyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8960948
• LogD (pH = 7.4): 4.0581565
• Log P: 4.1408243
• 摩尔折射率: 83.072 cm^3
• 极化性: 32.86261 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.17
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7