2-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 789050
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C(CO)CC)nc(sc1)CN(C)C
• Canonical SMILES: CCC(N(C(=O)c1csc(n1)CN(C)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C17H25N3O2S2/c1-5-13(10-21)20(8-14-7-6-12(2)24-14)17(22)15-11-23-16(18-15)9-19(3)4/h6-7,11,13,21H,5,8-10H2,1-4H3
• InChIKey: BJVUXQZMEOZVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(dimethylamino)methyl]-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.086161
• LogD (pH = 7.4): 2.8362217
• Log P: 2.8626552
• 摩尔折射率: 99.4298 cm^3
• 极化性: 37.874184 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8