N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-4-(thiophen-2-yl)butanamide

• ChemBase编号: 818759
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCCc1sccc1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCCc1cccs1
• InChI: InChI=1S/C16H22N2OS2/c1-11(16-12(2)21-13(3)17-16)18(4)15(19)9-5-7-14-8-6-10-20-14/h6,8,10-11H,5,7,9H2,1-4H3
• InChIKey: XGPVZQREEZSLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.8558083
• Log P: 3.85585
• 摩尔折射率: 88.5168 cm^3
• 极化性: 33.977955 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8525648

Provided by Chembridge

• Log P: 3.02
• LOG S: -4.13
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0