[(4-ethyl-1,3-thiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 742045
• 分子式: C13H24N2OS
• 平均质量: 256.40746
• 单一同位素质量: 256.1609344
• SMILES: n1c(scc1CC)CNC(CC(OC)(C)C)C
• Canonical SMILES: COC(CC(NCc1scc(n1)CC)C)(C)C
• InChI: InChI=1S/C13H24N2OS/c1-6-11-9-17-12(15-11)8-14-10(2)7-13(3,4)16-5/h9-10,14H,6-8H2,1-5H3
• InChIKey: RRCVWOXFFXVCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-1,3-thiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(4-ethyl-1,3-thiazol-2-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-methoxy-4-methylpentan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41205624
• LogD (pH = 7.4): 1.311078
• Log P: 2.2221708
• 摩尔折射率: 72.4445 cm^3
• 极化性: 28.649857 Å^3
• 极化表面积: 34.15 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -1.98
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7