N-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 726692
• 分子式: C19H19NO3S
• 平均质量: 341.42406
• 单一同位素质量: 341.10856447
• SMILES: C(=O)(N(Cc1sccc1)CCO)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1ccc(o1)C)Cc1cccs1
• InChI: InChI=1S/C19H19NO3S/c1-14-7-8-18(23-14)15-4-2-5-16(12-15)19(22)20(9-10-21)13-17-6-3-11-24-17/h2-8,11-12,21H,9-10,13H2,1H3
• InChIKey: JPQUVNJTYOTLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-N-(thiophen-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.125524
• LogD (pH = 7.4): 3.125524
• Log P: 3.125524
• 摩尔折射率: 95.4014 cm^3
• 极化性: 37.123234 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.93
• LOG S: -4.19
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6