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

• ChemBase编号: 413642
• 分子式: C23H24N2O5S
• 平均质量: 440.51206
• 单一同位素质量: 440.14059288
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H24N2O5S/c1-3-4-18-13-21(25-30-18)23(26)24-14-19-12-17-11-16(7-10-22(17)29-19)15-5-8-20(9-6-15)31(2,27)28/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,24,26)
• InChIKey: DJEYEMFPLNYZBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1958494
• LogD (pH = 7.4): 3.1958454
• Log P: 3.1958494
• 摩尔折射率: 118.0496 cm^3
• 极化性: 46.590736 Å^3
• 极化表面积: 98.5 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: 3.35
• LOG S: -6.17
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4