N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methanesulfonylpiperazine-1-carboxamide

• ChemBase编号: 454811
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c3oc(c(c3ccc2)C)CC)CC1)C
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-15-12(2)13-6-5-7-14(16(13)24-15)18-17(21)19-8-10-20(11-9-19)25(3,22)23/h5-7H,4,8-11H2,1-3H3,(H,18,21)
• InChIKey: HZBKIFAHHVKOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methanesulfonylpiperazine-1-carboxamide
• IUPAC传统名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-methanesulfonylpiperazine-1-carboxamide
• 别名: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.459632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2884436
• LogD (pH = 7.4): 1.288408
• Log P: 1.288444
• 摩尔折射率: 96.8694 cm^3
• 极化性: 38.06118 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.75
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2