N-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 835797
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)N(Cc2nccs2)CCO)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)c1ccc(o1)C)Cc1nccs1
• InChI: InChI=1S/C18H18N2O3S/c1-13-2-7-16(23-13)14-3-5-15(6-4-14)18(22)20(9-10-21)12-17-19-8-11-24-17/h2-8,11,21H,9-10,12H2,1H3
• InChIKey: KBMJYTWXQUUOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-(5-methylfuran-2-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-4-(5-methyl-2-furyl)-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9444084
• LogD (pH = 7.4): 1.9445995
• Log P: 1.9446019
• 摩尔折射率: 93.0469 cm^3
• 极化性: 36.254353 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6