[3-(4-methyl-1,3-thiazol-5-yl)propyl](6-methylhept-5-en-2-yl)amine

• ChemBase编号: 820380
• 分子式: C15H26N2S
• 平均质量: 266.44534
• 单一同位素质量: 266.18166984
• SMILES: n1c(c(sc1)CCCNC(CCC=C(C)C)C)C
• Canonical SMILES: CC(CCC=C(C)C)NCCCc1scnc1C
• InChI: InChI=1S/C15H26N2S/c1-12(2)7-5-8-13(3)16-10-6-9-15-14(4)17-11-18-15/h7,11,13,16H,5-6,8-10H2,1-4H3
• InChIKey: ZHAXVJZHTXLVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methyl-1,3-thiazol-5-yl)propyl](6-methylhept-5-en-2-yl)amine
• IUPAC传统名: [3-(4-methyl-1,3-thiazol-5-yl)propyl](6-methylhept-5-en-2-yl)amine
• 别名: (1,5-dimethyl-4-hexen-1-yl)[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4631763
• LogD (pH = 7.4): 0.85604084
• Log P: 3.698478
• 摩尔折射率: 81.293 cm^3
• 极化性: 31.328894 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.23
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 8