N-(1-carbamoylcyclopentyl)-4-(cyclobutylsulfamoyl)benzamide

• ChemBase编号: 531563
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NC2(C(=O)N)CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C17H23N3O4S/c18-16(22)17(10-1-2-11-17)19-15(21)12-6-8-14(9-7-12)25(23,24)20-13-4-3-5-13/h6-9,13,20H,1-5,10-11H2,(H2,18,22)(H,19,21)
• InChIKey: RJDQLXCAESSECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-(cyclobutylsulfamoyl)benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(cyclobutylsulfamoyl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-[(cyclobutylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.884109
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.041276
• LogD (pH = 7.4): 1.0400321
• Log P: 1.041292
• 摩尔折射率: 93.2597 cm^3
• 极化性: 36.671444 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.43
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 5