N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 426990
• 分子式: C25H23NO6S
• 平均质量: 465.51822
• 单一同位素质量: 465.12460846
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2cc3c(OCCO3)cc2)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H23NO6S/c1-33(28,29)20-8-5-16(6-9-20)21-4-2-3-17-13-19(32-24(17)21)15-26-25(27)18-7-10-22-23(14-18)31-12-11-30-22/h2-10,14,19H,11-13,15H2,1H3,(H,26,27)
• InChIKey: AQUHKPYOPRUENT-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}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.664531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7919335
• LogD (pH = 7.4): 2.7919338
• Log P: 2.7919338
• 摩尔折射率: 123.6623 cm^3
• 极化性: 49.45871 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.99
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 4