N-(2-hydroxyethyl)-5-(methoxymethyl)-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 368409
• 分子式: C15H19NO3S2
• 平均质量: 325.44626
• 单一同位素质量: 325.08063547
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCO)sc(cc1)COC
• Canonical SMILES: OCCN(C(=O)c1ccc(s1)COC)Cc1sccc1C
• InChI: InChI=1S/C15H19NO3S2/c1-11-5-8-20-14(11)9-16(6-7-17)15(18)13-4-3-12(21-13)10-19-2/h3-5,8,17H,6-7,9-10H2,1-2H3
• InChIKey: GTBFVYKTWVQQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(methoxymethyl)-N-[(3-methyl-2-thienyl)methyl]thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 86.0069 cm^3
• 极化性: 32.416386 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
• Acid pKa: 15.572867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6530097
• LogD (pH = 7.4): 2.6530097
• Log P: 2.6530097