N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 342624
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H18N2O2S/c1-11-4-5-14-13(8-11)9-15(21-14)17(20)19(3)7-6-16-12(2)18-10-22-16/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: ZJDJANXKLXNEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.799193
• LogD (pH = 7.4): 2.7995167
• Log P: 2.7995207
• 摩尔折射率: 87.7516 cm^3
• 极化性: 33.956886 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4