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

• ChemBase编号: 382591
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(NCc1nnc(o1)C)c1cc(C(=O)N(CCOC)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)S(=O)(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C15H20N4O5S/c1-11-17-18-14(24-11)10-16-25(21,22)13-6-4-5-12(9-13)15(20)19(2)7-8-23-3/h4-6,9,16H,7-8,10H2,1-3H3
• InChIKey: IRXZKKXDRLCOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0439035
• LogD (pH = 7.4): -1.0452322
• Log P: -1.0438864
• 摩尔折射率: 92.3338 cm^3
• 极化性: 34.966175 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.59
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7