N-({5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide

• ChemBase编号: 498462
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N(Cc1oc(c2nc(c[nH]2)c2ccc(cc2)OCC)cc1)C)C
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H21N3O4S/c1-4-24-14-7-5-13(6-8-14)16-11-19-18(20-16)17-10-9-15(25-17)12-21(2)26(3,22)23/h5-11H,4,12H2,1-3H3,(H,19,20)
• InChIKey: WMDPKSGOXRGZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-({5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]furan-2-yl}methyl)-N-methylmethanesulfonamide
• 别名: N-({5-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-2-furyl}methyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.647116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.740663
• LogD (pH = 7.4): 1.7551244
• Log P: 1.755336
• 摩尔折射率: 108.7737 cm^3
• 极化性: 40.421684 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.58
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 6