N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 680644
• 分子式: C23H23NO6S
• 平均质量: 441.49682
• 单一同位素质量: 441.12460846
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2oc(cc2)COC)cc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H23NO6S/c1-28-14-17-8-11-21(29-17)23(25)24-13-18-12-16-4-3-5-20(22(16)30-18)15-6-9-19(10-7-15)31(2,26)27/h3-11,18H,12-14H2,1-2H3,(H,24,25)
• InChIKey: VNYYYIXDJINBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1348257
• LogD (pH = 7.4): 2.1348257
• Log P: 2.1348257
• 摩尔折射率: 116.5404 cm^3
• 极化性: 46.401825 Å^3
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.29
• 极化表面积: 94.84 Å^2
• 可自由旋转的化学键: 5