N-(butan-2-yl)-2-(dimethyl-1,3-thiazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 614459
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: c1(nc(sc1C)C)CC(=O)N(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cc1nc(sc1C)C)Cc1cscc1)C
• InChI: InChI=1S/C16H22N2OS2/c1-5-11(2)18(9-14-6-7-20-10-14)16(19)8-15-12(3)21-13(4)17-15/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: AGWUINGTCWFQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(dimethyl-1,3-thiazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-4-yl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(sec-butyl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8606422
• LogD (pH = 7.4): 3.8657274
• Log P: 3.8657928
• 摩尔折射率: 88.7244 cm^3
• 极化性: 33.97558 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.08
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6