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

• ChemBase编号: 846843
• 分子式: C14H25N3OS
• 平均质量: 283.4328
• 单一同位素质量: 283.17183344
• SMILES: c1(sc(nc1C)C)CN(CCN1CCOCC1)CC
• Canonical SMILES: CCN(Cc1sc(nc1C)C)CCN1CCOCC1
• InChI: InChI=1S/C14H25N3OS/c1-4-16(5-6-17-7-9-18-10-8-17)11-14-12(2)15-13(3)19-14/h4-11H2,1-3H3
• InChIKey: IBCCRYGKLROVDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.41

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8386327
• LogD (pH = 7.4): -0.10330144
• Log P: 1.1172618
• 摩尔折射率: 80.4676 cm^3
• 极化性: 31.209711 Å^3
• 极化表面积: 28.6 Å^2