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

• ChemBase编号: 372094
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: c1(ncc(s1)CN1CC(OCC1)CCN(C)C)N(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)Cc1cnc(s1)N(C)C)C
• InChI: InChI=1S/C14H26N4OS/c1-16(2)6-5-12-10-18(7-8-19-12)11-13-9-15-14(20-13)17(3)4/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: ITZFVCIKJZWISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.017985
• LogD (pH = 7.4): -0.6610011
• Log P: 1.4180396
• 摩尔折射率: 85.1243 cm^3
• 极化性: 32.511963 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -0.48
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4