N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 395421
• 分子式: C21H21NO3S
• 平均质量: 367.46134
• 单一同位素质量: 367.12421454
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCO)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1ccc(cc1)O)Cc1ccc(s1)C
• InChI: InChI=1S/C21H21NO3S/c1-15-5-10-20(26-15)14-22(11-12-23)21(25)18-4-2-3-17(13-18)16-6-8-19(24)9-7-16/h2-10,13,23-24H,11-12,14H2,1H3
• InChIKey: DMBVVLCXMOFYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 4'-hydroxy-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2079926
• LogD (pH = 7.4): 4.206523
• Log P: 4.2080116
• 摩尔折射率: 104.898 cm^3
• 极化性: 40.853508 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.73
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6