3-cyclopentyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 818997
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCC1CCCC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)CCC1CCCC1)C
• InChI: InChI=1S/C16H26N2OS/c1-11(16-12(2)20-13(3)17-16)18(4)15(19)10-9-14-7-5-6-8-14/h11,14H,5-10H2,1-4H3
• InChIKey: NAKFNSBTGYSCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-cyclopentyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide
• 别名: 3-cyclopentyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5183098
• LogD (pH = 7.4): 3.5215535
• Log P: 3.521595
• 摩尔折射率: 83.3263 cm^3
• 极化性: 32.358067 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: 3.28
• LOG S: -4.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5