N-(2-methanesulfonylethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 784242
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)NCCS(=O)(=O)C
• Canonical SMILES: O=C(c1noc(c1)Cn1c(C)nc2c1cccc2)NCCS(=O)(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-11-18-13-5-3-4-6-15(13)20(11)10-12-9-14(19-24-12)16(21)17-7-8-25(2,22)23/h3-6,9H,7-8,10H2,1-2H3,(H,17,21)
• InChIKey: HOAOQMHCHWUWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-methanesulfonylethyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(methylsulfonyl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.315936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8941677
• LogD (pH = 7.4): -0.2661342
• Log P: -0.24487634
• 摩尔折射率: 91.9085 cm^3
• 极化性: 36.337196 Å^3
• 极化表面积: 107.09 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: 1
• Log P: -0.6
• LOG S: -2.64
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 6