3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 768563
• 分子式: C16H19ClN2OS
• 平均质量: 322.85286
• 单一同位素质量: 322.09066192
• SMILES: c1(C(=O)NCC(c2cc(ccc2)C)N(C)C)c(ccs1)Cl
• Canonical SMILES: CN(C(c1cccc(c1)C)CNC(=O)c1sccc1Cl)C
• InChI: InChI=1S/C16H19ClN2OS/c1-11-5-4-6-12(9-11)14(19(2)3)10-18-16(20)15-13(17)7-8-21-15/h4-9,14H,10H2,1-3H3,(H,18,20)
• InChIKey: SGSNSWSQHFSUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide
• 别名: 3-chloro-N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.962069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1695275
• LogD (pH = 7.4): 2.9416592
• Log P: 3.8807943
• 摩尔折射率: 89.0709 cm^3
• 极化性: 33.975887 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5