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

• ChemBase编号: 634453
• 分子式: C16H20N2OS2
• 平均质量: 320.4728
• 单一同位素质量: 320.10170527
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C16H20N2OS2/c1-11-7-8-14(21-11)9-18(13-5-3-4-6-13)16(19)15-10-20-12(2)17-15/h7-8,10,13H,3-6,9H2,1-2H3
• InChIKey: USESJRKSVPERSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-cyclopentyl-2-methyl-N-[(5-methyl-2-thienyl)methyl]-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): 4.0768604
• LogD (pH = 7.4): 4.0768633
• Log P: 4.0768633
• 摩尔折射率: 87.1789 cm^3
• 极化性: 33.062187 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.87
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4