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

• ChemBase编号: 839456
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: S(=O)(=O)(NCc1onc(c1)C)c1cc(C(=O)NCc2ncccc2)ccc1
• Canonical SMILES: Cc1noc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H18N4O4S/c1-13-9-16(26-22-13)12-21-27(24,25)17-7-4-5-14(10-17)18(23)20-11-15-6-2-3-8-19-15/h2-10,21H,11-12H2,1H3,(H,20,23)
• InChIKey: XPRVVTYIROKCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5879406
• LogD (pH = 7.4): 0.60437614
• Log P: 0.6059314
• 摩尔折射率: 99.5448 cm^3
• 极化性: 38.217304 Å^3
• 极化表面积: 114.19 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.32
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6