2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 432677
• 分子式: C17H18N2O3S2
• 平均质量: 362.46642
• 单一同位素质量: 362.07588445
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1C=CS(=O)(=O)C1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N2O3S2/c1-19(16(20)9-13-7-8-24(21,22)12-13)10-15-11-23-17(18-15)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: GOCYTSDXWCMJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.791734
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1157768
• LogD (pH = 7.4): 1.1158834
• Log P: 1.1158848
• 摩尔折射率: 104.6825 cm^3
• 极化性: 37.536877 Å^3
• 极化表面积: 67.34 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: 1.45
• LOG S: -3.08
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 5