N,N-dimethyl-4-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 772292
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: S(=O)(=O)(c1ccc(Cn2c(c3nc(oc3)C)ncc2)cc1)N(C)C
• Canonical SMILES: Cc1occ(n1)c1nccn1Cc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H18N4O3S/c1-12-18-15(11-23-12)16-17-8-9-20(16)10-13-4-6-14(7-5-13)24(21,22)19(2)3/h4-9,11H,10H2,1-3H3
• InChIKey: LNOAPCQNGNQPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{[2-(2-methyl-1,3-oxazol-4-yl)imidazol-1-yl]methyl}benzenesulfonamide
• 别名: N,N-dimethyl-4-{[2-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.25233
• LogD (pH = 7.4): 1.3307664
• Log P: 1.3318846
• 摩尔折射率: 100.3531 cm^3
• 极化性: 35.50384 Å^3
• 极化表面积: 81.23 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: 0
• Log P: -0.01
• LOG S: -1.72
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4