1-{[(2-chloro-5-sulfamoylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 375658
• 分子式: C13H17ClN4O4S
• 平均质量: 360.81648
• 单一同位素质量: 360.06590372
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC2(C(=O)N)CCCC2)c(cc1)Cl)N
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C13H17ClN4O4S/c14-9-4-3-8(23(16,21)22)7-10(9)17-12(20)18-13(11(15)19)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H2,15,19)(H2,16,21,22)(H2,17,18,20)
• InChIKey: BNQXRDZTCRMFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-chloro-5-sulfamoylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: 1-{[(2-chloro-5-sulfamoylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• 别名: 1-[({[5-(aminosulfonyl)-2-chlorophenyl]amino}carbonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.561241
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.5650184
• LogD (pH = 7.4): 0.5624067
• Log P: 0.56505185
• 摩尔折射率: 85.8169 cm^3
• 极化性: 33.389828 Å^3
• 极化表面积: 144.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.93
• LOG S: -2.35
• 极化表面积: 144.38 Å^2
• 可自由旋转的化学键: 4