[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine

• ChemBase编号: 622510
• 分子式: C14H26N2OS
• 平均质量: 270.43404
• 单一同位素质量: 270.17658446
• SMILES: n1c(c(sc1C)CNC(CC(OC)(C)C)C)CC
• Canonical SMILES: COC(CC(NCc1sc(nc1CC)C)C)(C)C
• InChI: InChI=1S/C14H26N2OS/c1-7-12-13(18-11(3)16-12)9-15-10(2)8-14(4,5)17-6/h10,15H,7-9H2,1-6H3
• InChIKey: IKEHIOLCGZWJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• IUPAC传统名: [(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl](4-methoxy-4-methylpentan-2-yl)amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-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): -0.705958
• LogD (pH = 7.4): 0.6203736
• Log P: 2.4045086
• 摩尔折射率: 77.3423 cm^3
• 极化性: 30.408455 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: 2.7
• LOG S: -2.47
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7