N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride

• ChemBase编号: 122683
• 分子式: C16H20ClN3O2S
• 平均质量: 353.8669
• 单一同位素质量: 353.09647558
• SMILES: c1(c(NC(=O)c2sccc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1cccs1)C.Cl
• InChI: InChI=1S/C16H19N3O2S.ClH/c1-19(2)10-9-17-15(20)12-6-3-4-7-13(12)18-16(21)14-8-5-11-22-14;/h3-8,11H,9-10H2,1-2H3,(H,17,20)(H,18,21);1H
• InChIKey: XYGFCLPYTQXLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride
• IUPAC传统名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)thiophene-2-carboxamide hydrochloride
• 别名: N-(2-((2-(dimethylamino)ethyl)carbamoyl)phenyl)thiophene-2-carboxamide hydrochloride

登记号

• PubChem SID: 162217036
• PubChem CID: 51051870

理论计算性质

• Acid pKa: 9.574601
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16623437
• LogD (pH = 7.4): 1.5795641
• Log P: 2.495675
• 摩尔折射率: 90.4756 cm^3
• 极化性: 33.34332 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl