N-{2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 373427
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(N(CCn1c(c2c3c(c(cc2)OC)cccc3)ncc1)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-20(25(3,22)23)12-13-21-11-10-19-18(21)16-8-9-17(24-2)15-7-5-4-6-14(15)16/h4-11H,12-13H2,1-3H3
• InChIKey: KPXHMVCLVOHUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(4-methoxynaphthalen-1-yl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(4-methoxynaphthalen-1-yl)imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[2-(4-methoxy-1-naphthyl)-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1081438
• LogD (pH = 7.4): 1.6565272
• Log P: 1.6756053
• 摩尔折射率: 107.8158 cm^3
• 极化性: 40.106155 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5