N-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 632211
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c2n(ccn2)CCN(S(=O)(=O)C)C)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-12-5-6-15-14(11-12)13(2)16(23-15)17-18-7-8-20(17)10-9-19(3)24(4,21)22/h5-8,11H,9-10H2,1-4H3
• InChIKey: FIJPEZMVZAWUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8611659
• LogD (pH = 7.4): 1.9485055
• Log P: 1.9497671
• 摩尔折射率: 103.7034 cm^3
• 极化性: 37.99616 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.8
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4