N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,2-dimethyl-2-(morpholin-4-yl)propanamide

• ChemBase编号: 733357
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)C(N1CCOCC1)(C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)C(N1CCOCC1)(C)C)C)C)C
• InChI: InChI=1S/C16H27N3O2S/c1-11(14-12(2)22-13(3)17-14)18(6)15(20)16(4,5)19-7-9-21-10-8-19/h11H,7-10H2,1-6H3
• InChIKey: IKJXIQXMQARFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2735602
• LogD (pH = 7.4): 1.8770599
• Log P: 1.8940195
• 摩尔折射率: 89.2597 cm^3
• 极化性: 34.596012 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4