methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine

• ChemBase编号: 759411
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(nccs1)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccs1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C16H21N3OS/c1-3-4-7-15(20-16-18-9-10-21-16)13-19(2)12-14-6-5-8-17-11-14/h3,5-6,8-11,15H,1,4,7,12-13H2,2H3
• InChIKey: SESZAAKPZJHYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• IUPAC传统名: methyl(pyridin-3-ylmethyl)[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]amine
• 别名: N-methyl-N-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-yloxy)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5682717
• LogD (pH = 7.4): 2.3428192
• Log P: 3.2083094
• 摩尔折射率: 85.8666 cm^3
• 极化性: 33.500874 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.09
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9