N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 790508
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(N1CCN(Cc2c(c3c(o2)cccc3)C)CC1)N(C)C
• Canonical SMILES: Cc1c(CN2CCN(CC2)S(=O)(=O)N(C)C)oc2c1cccc2
• InChI: InChI=1S/C16H23N3O3S/c1-13-14-6-4-5-7-15(14)22-16(13)12-18-8-10-19(11-9-18)23(20,21)17(2)3/h4-7H,8-12H2,1-3H3
• InChIKey: WDPPXKUBWLHSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(3-methyl-1-benzofuran-2-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01732825
• LogD (pH = 7.4): 1.0102677
• Log P: 1.067539
• 摩尔折射率: 90.8509 cm^3
• 极化性: 36.98764 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 0.9
• LOG S: -1.42
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2