4-methyl-2-(propan-2-yl)-N-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 713610
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cscc1)CCC
• Canonical SMILES: CCCN(C(=O)c1sc(nc1C)C(C)C)Cc1cscc1
• InChI: InChI=1S/C16H22N2OS2/c1-5-7-18(9-13-6-8-20-10-13)16(19)14-12(4)17-15(21-14)11(2)3/h6,8,10-11H,5,7,9H2,1-4H3
• InChIKey: VBTGNLKFMSSOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-propyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-propyl-N-(3-thienylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9446182
• LogD (pH = 7.4): 3.944672
• Log P: 3.9446728
• 摩尔折射率: 89.1469 cm^3
• 极化性: 33.78037 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: 3.17
• LOG S: -4.26
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6