N,N-dimethyl-3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide

• ChemBase编号: 844158
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: S(=O)(=O)(NCc1cc(no1)c1ncccc1)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCc1onc(c1)c1ccccn1)C
• InChI: InChI=1S/C18H18N4O4S/c1-22(2)18(23)13-6-5-7-15(10-13)27(24,25)20-12-14-11-17(21-26-14)16-8-3-4-9-19-16/h3-11,20H,12H2,1-2H3
• InChIKey: HZHBLARNHZMYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide
• IUPAC传统名: N,N-dimethyl-3-({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}sulfamoyl)benzamide
• 别名: N,N-dimethyl-3-({[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.86103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3111929
• LogD (pH = 7.4): 1.3098898
• Log P: 1.3112183
• 摩尔折射率: 100.1518 cm^3
• 极化性: 39.618317 Å^3
• 极化表面积: 105.4 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.88
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5