N-{5-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide

• ChemBase编号: 375693
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(NS(=O)(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H25N3O4S/c1-18(2)12-13(7-10-25-18)17-19-8-9-21(17)14-5-6-16(24-3)15(11-14)20-26(4,22)23/h5-6,8-9,11,13,20H,7,10,12H2,1-4H3
• InChIKey: RLPADMNAPKFRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• IUPAC传统名: N-{5-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide
• 别名: N-{5-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-2-methoxyphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.864103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34502664
• LogD (pH = 7.4): 1.0048386
• Log P: 0.9890897
• 摩尔折射率: 109.4012 cm^3
• 极化性: 39.869366 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4