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

• ChemBase编号: 343596
• 分子式: C24H26N2O5S
• 平均质量: 454.53864
• 单一同位素质量: 454.15624294
• SMILES: c1(noc(c1)CC(C)C)C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C24H26N2O5S/c1-15(2)10-19-13-22(26-31-19)24(27)25-14-20-12-18-11-17(6-9-23(18)30-20)16-4-7-21(8-5-16)32(3,28)29/h4-9,11,13,15,20H,10,12,14H2,1-3H3,(H,25,27)
• InChIKey: JBWHNIQJUBSHPZ-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-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-isobutyl-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.3790245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4828684
• LogD (pH = 7.4): 3.4828644
• Log P: 3.4828684
• 摩尔折射率: 122.5982 cm^3
• 极化性: 48.429596 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: 3.75
• LOG S: -6.43
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5