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

• ChemBase编号: 594378
• 分子式: C15H20N2O2S2
• 平均质量: 324.4615
• 单一同位素质量: 324.09661989
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCCO)c(nc(s1)C)C
• Canonical SMILES: OCCCN(C(=O)c1sc(nc1C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C15H20N2O2S2/c1-10-5-6-13(20-10)9-17(7-4-8-18)15(19)14-11(2)16-12(3)21-14/h5-6,18H,4,7-9H2,1-3H3
• InChIKey: IBDIQZNULUTGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9698898
• LogD (pH = 7.4): 1.9699773
• Log P: 1.9699783
• 摩尔折射率: 86.671 cm^3
• 极化性: 32.52497 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.71
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6