N-cyclopentyl-2-{[2-(3-methylthiophen-2-yl)ethyl]amino}propanamide

• ChemBase编号: 393359
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: C(=O)(NC1CCCC1)C(NCCc1c(ccs1)C)C
• Canonical SMILES: O=C(C(NCCc1sccc1C)C)NC1CCCC1
• InChI: InChI=1S/C15H24N2OS/c1-11-8-10-19-14(11)7-9-16-12(2)15(18)17-13-5-3-4-6-13/h8,10,12-13,16H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: WSYYAUYDWLFYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[2-(3-methylthiophen-2-yl)ethyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[2-(3-methylthiophen-2-yl)ethyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[2-(3-methyl-2-thienyl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.801665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.121564165
• LogD (pH = 7.4): 1.7051601
• Log P: 3.0647414
• 摩尔折射率: 79.8131 cm^3
• 极化性: 31.07571 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.71
• LOG S: -3.56
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6