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

• ChemBase编号: 553049
• 分子式: C26H22N2O5S
• 平均质量: 474.52828
• 单一同位素质量: 474.12494281
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCC1Oc2c(c3ccc(S(=O)(=O)C)cc3)cccc2C1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H22N2O5S/c1-34(30,31)21-12-10-17(11-13-21)22-9-5-8-19-14-20(32-25(19)22)16-27-26(29)24-15-23(28-33-24)18-6-3-2-4-7-18/h2-13,15,20H,14,16H2,1H3,(H,27,29)
• InChIKey: KULFCYYZTNZCGV-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}-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.5964062
• Log P: 3.5964234
• 摩尔折射率: 128.7886 cm^3
• 极化性: 52.09565 Å^3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.747266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5964231

Provided by Chembridge

• Log P: 4.12
• LOG S: -7.12
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1