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

• ChemBase编号: 721242
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: n1c(c(sc1CC)CNC(=O)c1cc2cc(oc2cc1)C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)c1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C17H18N2O2S/c1-4-16-19-11(3)15(22-16)9-18-17(20)12-5-6-14-13(8-12)7-10(2)21-14/h5-8H,4,9H2,1-3H3,(H,18,20)
• InChIKey: CRWRQZLAMHJZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8756678
• LogD (pH = 7.4): 2.876907
• Log P: 2.8769228
• 摩尔折射率: 87.2881 cm^3
• 极化性: 33.86671 Å^3
• 极化表面积: 55.13 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: 1
• Log P: 3.73
• LOG S: -4.68
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4