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

• ChemBase编号: 664108
• 分子式: C17H22N2OS2
• 平均质量: 334.49938
• 单一同位素质量: 334.11735533
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C17H22N2OS2/c1-12-7-8-16(22-12)10-19(15-5-3-4-6-15)17(20)9-14-11-21-13(2)18-14/h7-8,11,15H,3-6,9-10H2,1-2H3
• InChIKey: MSHSULYDPGFZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.055671
• LogD (pH = 7.4): 4.0570116
• Log P: 4.057029
• 摩尔折射率: 91.2303 cm^3
• 极化性: 35.093475 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.45
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5