1-[({3-[(dimethylsulfamoyl)amino]phenyl}carbamoyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 781964
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NC2(C(=O)N)CCCC2)ccc1)N(C)C
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O4S/c1-20(2)25(23,24)19-12-7-5-6-11(10-12)17-14(22)18-15(13(16)21)8-3-4-9-15/h5-7,10,19H,3-4,8-9H2,1-2H3,(H2,16,21)(H2,17,18,22)
• InChIKey: UUBHLHYJIOMLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({3-[(dimethylsulfamoyl)amino]phenyl}carbamoyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[({3-[(dimethylsulfamoyl)amino]phenyl}carbamoyl)amino]cyclopentane-1-carboxamide
• 别名: 1-({[(3-{[(dimethylamino)sulfonyl]amino}phenyl)amino]carbonyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.7286825
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.28059015
• LogD (pH = 7.4): -0.2807673
• Log P: -0.28058666
• 摩尔折射率: 94.1055 cm^3
• 极化性: 36.63768 Å^3
• 极化表面积: 133.63 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: -0.31
• LOG S: -2.94
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 4