ethyl 4-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase编号: 403420
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc(c3ocnc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H22N4O4/c1-2-25-18(24)22-8-6-14(7-9-22)20-17(23)21-15-5-3-4-13(10-15)16-11-19-12-26-16/h3-5,10-12,14H,2,6-9H2,1H3,(H2,20,21,23)
• InChIKey: VVKMRTMXXVUVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[({[3-(1,3-oxazol-5-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.8399983
• LogD (pH = 7.4): 0.84000355
• Log P: 0.84000415
• 摩尔折射率: 96.312 cm^3
• 极化性: 37.360985 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.298428
• 质子受体: 3