2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide

• ChemBase编号: 513354
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: c1(c(cc(NC(=O)N(CCC2(O)CCCC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(N(CCC1(O)CCCC1)C)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C16H22ClN3O3/c1-20(9-8-16(23)6-2-3-7-16)15(22)19-11-4-5-12(14(18)21)13(17)10-11/h4-5,10,23H,2-3,6-9H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: KQQWEXPADBMPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)benzamide
• 别名: 2-chloro-4-({[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 12.508369
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4277759
• LogD (pH = 7.4): 1.4277747
• Log P: 1.4277761
• 摩尔折射率: 90.7348 cm^3
• 极化性: 33.91255 Å^3
• 极化表面积: 95.66 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: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.88
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5