cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 475855
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCCc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-19(26-18-5-1-2-6-18)16-7-9-17(10-8-16)23-20(25)22-13-11-15-4-3-12-21-14-15/h3-4,7-10,12,14,18H,1-2,5-6,11,13H2,(H2,22,23,25)
• InChIKey: AQDSNPQTAMWLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[2-(pyridin-3-yl)ethyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-({[(2-pyridin-3-ylethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.790943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1638367
• LogD (pH = 7.4): 3.2534204
• Log P: 3.2547274
• 摩尔折射率: 100.1436 cm^3
• 极化性: 37.938705 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.65
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7