3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 671939
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1cc(C(=O)NCC2COCC2)ccc1
• Canonical SMILES: Cc1nnc(o1)CNS(=O)(=O)c1cccc(c1)C(=O)NCC1COCC1
• InChI: InChI=1S/C16H20N4O5S/c1-11-19-20-15(25-11)9-18-26(22,23)14-4-2-3-13(7-14)16(21)17-8-12-5-6-24-10-12/h2-4,7,12,18H,5-6,8-10H2,1H3,(H,17,21)
• InChIKey: XHIIKWHWNKCUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]sulfamoyl}-N-(oxolan-3-ylmethyl)benzamide
• 别名: 3-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}sulfonyl)-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.857808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2018292
• LogD (pH = 7.4): -1.2031504
• Log P: -1.201812
• 摩尔折射率: 94.9873 cm^3
• 极化性: 36.082397 Å^3
• 极化表面积: 123.42 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: 7
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.04
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6