methyl 4-{[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 756346
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCN(C(=O)OC)CC2)c(cc1)OC
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1OC)c1nnc(o1)C
• InChI: InChI=1S/C17H21N5O5/c1-11-19-20-15(27-11)12-4-5-14(25-2)13(10-12)18-16(23)21-6-8-22(9-7-21)17(24)26-3/h4-5,10H,6-9H2,1-3H3,(H,18,23)
• InChIKey: BEXVAATWVSRFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.7010975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010329166
• LogD (pH = 7.4): -0.010349359
• Log P: -0.010328728
• 摩尔折射率: 108.2671 cm^3
• 极化性: 36.514248 Å^3
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.52
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 4