methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 570035
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c12c(oc(c1C)CC)c(cc(NC(=O)N1CCN(C(=O)OC)CC1)c2)Cl
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(Cl)c2c(c1)c(C)c(o2)CC
• InChI: InChI=1S/C18H22ClN3O4/c1-4-15-11(2)13-9-12(10-14(19)16(13)26-15)20-17(23)21-5-7-22(8-6-21)18(24)25-3/h9-10H,4-8H2,1-3H3,(H,20,23)
• InChIKey: ZFDBCUYTJLTQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.836333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.016741
• LogD (pH = 7.4): 3.0167396
• Log P: 3.016741
• 摩尔折射率: 99.6968 cm^3
• 极化性: 38.414062 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: 3.23
• LOG S: -4.73
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3