cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 591366
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nc(cs1)CNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C
• InChI: InChI=1S/C19H24N4O3S/c1-23(2)19-22-15(12-27-19)11-20-18(25)21-14-9-7-13(8-10-14)17(24)26-16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1-2H3,(H2,20,21,25)
• InChIKey: JZZKYAXXBNLORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: cyclopentyl 4-[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzoate
• 别名: cyclopentyl 4-{[({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.755942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7158842
• LogD (pH = 7.4): 3.7162902
• Log P: 3.7162971
• 摩尔折射率: 106.1336 cm^3
• 极化性: 39.63056 Å^3
• 极化表面积: 83.56 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: 3.11
• LOG S: -4.69
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7