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

• ChemBase编号: 656177
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: c1(sc(nc1C)C)CN(CCN1CCOCC1)C
• Canonical SMILES: CN(Cc1sc(nc1C)C)CCN1CCOCC1
• InChI: InChI=1S/C13H23N3OS/c1-11-13(18-12(2)14-11)10-15(3)4-5-16-6-8-17-9-7-16/h4-10H2,1-3H3
• InChIKey: XOHJBZINHMYKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(dimethyl-1,3-thiazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9977602
• LogD (pH = 7.4): -0.22539225
• Log P: 0.76045376
• 摩尔折射率: 75.719 cm^3
• 极化性: 29.370428 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: 0.65
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5