4-methanesulfonyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxamide

• ChemBase编号: 833967
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc3c(OC(C3)C)cc2)CC1)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N3O4S/c1-11-9-12-10-13(3-4-14(12)22-11)16-15(19)17-5-7-18(8-6-17)23(2,20)21/h3-4,10-11H,5-9H2,1-2H3,(H,16,19)
• InChIKey: WSOROSVHPAEDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-methanesulfonyl-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperazine-1-carboxamide
• 别名: N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19260778
• LogD (pH = 7.4): 0.19260767
• Log P: 0.19260778
• 摩尔折射率: 87.505 cm^3
• 极化性: 33.763252 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1