cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)carbamoyl]amino}benzoate

• ChemBase编号: 598103
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O5S/c20-16(24-15-3-1-2-4-15)12-5-7-13(8-6-12)18-17(21)19-14-9-10-25(22,23)11-14/h5-10,14-15H,1-4,11H2,(H2,18,19,21)
• InChIKey: QTAVFDCDCRGCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}benzoate
• IUPAC传统名: cyclopentyl 4-{[(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)carbamoyl]amino}benzoate
• 别名: cyclopentyl 4-({[(1,1-dioxido-2,3-dihydro-3-thienyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.739738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5555139
• LogD (pH = 7.4): 1.5555121
• Log P: 1.555514
• 摩尔折射率: 93.394 cm^3
• 极化性: 36.204853 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.76
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5