3-(cyclobutylmethoxy)-5-[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]benzoic acid

• ChemBase编号: 624895
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(C(=O)O)cc(c2)OCC2CCC2)C=C1
• Canonical SMILES: O=C(c1cc(OCC2CCC2)cc(c1)C(=O)O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19NO6S/c19-16(18-14-4-5-25(22,23)10-14)12-6-13(17(20)21)8-15(7-12)24-9-11-2-1-3-11/h4-8,11,14H,1-3,9-10H2,(H,18,19)(H,20,21)
• InChIKey: HNPQUEJHGCSKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethoxy)-5-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]benzoic acid
• IUPAC传统名: 3-(cyclobutylmethoxy)-5-[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]benzoic acid
• 别名: 3-(cyclobutylmethoxy)-5-{[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6459658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98213726
• LogD (pH = 7.4): -2.457577
• Log P: 0.8688681
• 摩尔折射率: 90.7566 cm^3
• 极化性: 35.331306 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.0
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 6