5-chloro-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase编号: 590359
• 分子式: C16H18ClNO3S
• 平均质量: 339.83702
• 单一同位素质量: 339.06959212
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CCO)sc(cc1)Cl
• Canonical SMILES: OCCN(C(=O)c1ccc(s1)Cl)Cc1cccc(c1)OCC
• InChI: InChI=1S/C16H18ClNO3S/c1-2-21-13-5-3-4-12(10-13)11-18(8-9-19)16(20)14-6-7-15(17)22-14/h3-7,10,19H,2,8-9,11H2,1H3
• InChIKey: DQOGWFVGFLFGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.187668
• LogD (pH = 7.4): 3.187668
• Log P: 3.187668
• 摩尔折射率: 87.9011 cm^3
• 极化性: 33.903496 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.51
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7