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

• ChemBase编号: 753395
• 分子式: C18H24N2OS2
• 平均质量: 348.52596
• 单一同位素质量: 348.1330054
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2OS2/c1-3-6-17-19-16(12-22-17)18(21)20(14-7-4-5-8-14)11-15-10-9-13(2)23-15/h9-10,12,14H,3-8,11H2,1-2H3
• InChIKey: WIKJTFWCYMKCPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.221966
• LogD (pH = 7.4): 5.2219677
• Log P: 5.2219677
• 摩尔折射率: 96.4068 cm^3
• 极化性: 36.733612 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.98
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6