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

• ChemBase编号: 735370
• 分子式: C18H16N2O3S2
• 平均质量: 372.46124
• 单一同位素质量: 372.06023438
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H16N2O3S2/c1-20(8-11-10-25-17(19-11)15-6-3-7-24-15)18(22)12-9-23-14-5-2-4-13(21)16(12)14/h3,6-7,9-10H,2,4-5,8H2,1H3
• InChIKey: ZMQLMUCQCPYJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038263
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7500863
• LogD (pH = 7.4): 2.750112
• Log P: 2.7501123
• 摩尔折射率: 107.0337 cm^3
• 极化性: 36.78988 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4