2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride

• ChemBase编号: 243588
• 分子式: C12H21ClN2OS
• 平均质量: 276.82594
• 单一同位素质量: 276.10631198
• SMILES: c1(c(sc(c1)C)C)C(NC(=O)C(N)CC)C.Cl
• Canonical SMILES: CCC(C(=O)NC(c1cc(sc1C)C)C)N.Cl
• InChI: InChI=1S/C12H20N2OS.ClH/c1-5-11(13)12(15)14-8(3)10-6-7(2)16-9(10)4;/h6,8,11H,5,13H2,1-4H3,(H,14,15);1H
• InChIKey: GWXAOUCXGAHAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride
• IUPAC传统名: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride
• 别名: 2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]butanamide hydrochloride

登记号

• MDL号: MFCD22578710
• PubChem SID: 164299498
• PubChem CID: 71757290

理论计算性质

• Acid pKa: 14.599257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.11389676
• LogD (pH = 7.4): 1.4934535
• Log P: 2.5737562
• 摩尔折射率: 67.99 cm^3
• 极化性: 26.281338 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.017

产品相关信息

• 纯度: 95%