ethyl 4-[(2-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 655957
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C17H21N3O4/c1-3-23-17(22)20-8-6-19(7-9-20)16(21)18-14-4-5-15-13(11-14)10-12(2)24-15/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,21)
• InChIKey: NOOQMDFWPGFQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(2-methyl-1-benzofuran-5-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.144002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7335604
• LogD (pH = 7.4): 1.7335597
• Log P: 1.7335606
• 摩尔折射率: 90.0754 cm^3
• 极化性: 34.720207 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.11
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3