4-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 319715
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(oc2C)c2cc3c(cc2)cccc3)CC1)N
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)S(=O)(=O)N)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N4O3S/c1-14-18(13-22-8-10-23(11-9-22)27(20,24)25)21-19(26-14)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12H,8-11,13H2,1H3,(H2,20,24,25)
• InChIKey: UYWVDIXQUBRGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide
• 别名: 4-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0312337
• LogD (pH = 7.4): 1.2608974
• Log P: 1.2648125
• 摩尔折射率: 114.1864 cm^3
• 极化性: 42.689182 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.31
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3