N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 739901
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C15H16N2O3S/c1-2-9-8-21-13(17-9)6-16-15(19)10-7-20-12-5-3-4-11(18)14(10)12/h7-8H,2-6H2,1H3,(H,16,19)
• InChIKey: ZFGVEJYKAQGEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.161831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5479934
• LogD (pH = 7.4): 1.5481163
• Log P: 1.5481186
• 摩尔折射率: 79.2131 cm^3
• 极化性: 29.622198 Å^3
• 极化表面积: 72.2 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.21
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4