3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride

• ChemBase编号: 242485
• 分子式: C17H23ClN2OS
• 平均质量: 338.89532
• 单一同位素质量: 338.12196205
• SMILES: C(=O)(CC(c1ccccc1)N)NC(c1sccc1)C(C)C.Cl
• Canonical SMILES: O=C(NC(c1cccs1)C(C)C)CC(c1ccccc1)N.Cl
• InChI: InChI=1S/C17H22N2OS.ClH/c1-12(2)17(15-9-6-10-21-15)19-16(20)11-14(18)13-7-4-3-5-8-13;/h3-10,12,14,17H,11,18H2,1-2H3,(H,19,20);1H
• InChIKey: VJDGMQJPQDGQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride
• IUPAC传统名: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride
• 别名: 3-amino-N-[2-methyl-1-(thiophen-2-yl)propyl]-3-phenylpropanamide hydrochloride

登记号

• MDL号: MFCD22566054
• PubChem SID: 164298395
• PubChem CID: 71757028

理论计算性质

• Acid pKa: 14.193962
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4342618
• LogD (pH = 7.4): 1.9417099
• Log P: 3.2319355
• 摩尔折射率: 86.6214 cm^3
• 极化性: 34.196014 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.949

产品相关信息

• 纯度: 95%