dimethyl(2-{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 645647
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-11(2)15-17-12(3)14(22-15)16(20)19-8-9-21-13(10-19)6-7-18(4)5/h11,13H,6-10H2,1-5H3
• InChIKey: AFWGIGGOLVOPGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7815475
• LogD (pH = 7.4): -0.25443363
• Log P: 1.4802984
• 摩尔折射率: 89.7851 cm^3
• 极化性: 34.401928 Å^3
• 极化表面积: 45.67 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: 0.38
• LOG S: -1.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5