N'-cyclopentyl-N-[2-(3-methylthiophen-2-yl)ethyl]butanediamide

• ChemBase编号: 349001
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(c(ccs1)C)CCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCc1sccc1C
• InChI: InChI=1S/C16H24N2O2S/c1-12-9-11-21-14(12)8-10-17-15(19)6-7-16(20)18-13-4-2-3-5-13/h9,11,13H,2-8,10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: NRAXUAHZNGMVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[2-(3-methylthiophen-2-yl)ethyl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[2-(3-methylthiophen-2-yl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-(3-methyl-2-thienyl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.374605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2291229
• LogD (pH = 7.4): 2.2291229
• Log P: 2.2291229
• 摩尔折射率: 84.7971 cm^3
• 极化性: 32.697617 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.35
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7