N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 861292
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c12c(c(c(o1)CC)C)cc(cc2NC(=O)N1CC(=O)NCC1)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2NC(=O)N1CCNC(=O)C1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c1-3-13-9(2)11-6-10(17)7-12(15(11)23-13)19-16(22)20-5-4-18-14(21)8-20/h6-7H,3-5,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ORNKYJFMCHPEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-oxopiperazine-1-carboxamide
• 别名: N-(5-chloro-2-ethyl-3-methyl-1-benzofuran-7-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.289554
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.046627
• LogD (pH = 7.4): 2.0465746
• Log P: 2.0466278
• 摩尔折射率: 88.5864 cm^3
• 极化性: 33.999664 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.12
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 2