N-cyclopentyl-5-(1,2-oxazol-3-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 375684
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N(Cc1ccc(OC2CCOC2)cc1)C1CCCC1
• Canonical SMILES: O=S(=O)(N(C1CCCC1)Cc1ccc(cc1)OC1COCC1)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C23H26N2O5S2/c26-32(27,23-10-9-22(31-23)21-12-14-29-24-21)25(18-3-1-2-4-18)15-17-5-7-19(8-6-17)30-20-11-13-28-16-20/h5-10,12,14,18,20H,1-4,11,13,15-16H2
• InChIKey: MXMZEUVVWHYMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(1,2-oxazol-3-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-cyclopentyl-5-(1,2-oxazol-3-yl)-N-{[4-(oxolan-3-yloxy)phenyl]methyl}thiophene-2-sulfonamide
• 别名: N-cyclopentyl-5-(3-isoxazolyl)-N-[4-(tetrahydro-3-furanyloxy)benzyl]-2-thiophenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.190124
• LogD (pH = 7.4): 4.190124
• Log P: 4.190124
• 摩尔折射率: 121.3644 cm^3
• 极化性: 49.185738 Å^3
• 极化表面积: 81.87 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: 7
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.0
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7