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

• ChemBase编号: 418242
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N2O3S/c1-22(10-14-12-26-19(21-14)13-6-3-2-4-7-13)20(24)15-11-25-17-9-5-8-16(23)18(15)17/h2-4,6-7,11-12H,5,8-10H2,1H3
• InChIKey: HTFLAVKXXLHPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-[(2-phenyl-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-phenyl-1,3-thiazol-4-yl)methyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-methyl-4-oxo-N-[(2-phenyl-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): 2.9728565
• LogD (pH = 7.4): 2.9729629
• Log P: 2.9729643
• 摩尔折射率: 110.1438 cm^3
• 极化性: 38.061012 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: 2.88
• LOG S: -4.33
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4