N-(2-ethoxyethyl)-3-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 642438
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S(=O)(=O)(NC(c1[nH]c(=O)[nH]n1)C)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H21N5O5S/c1-3-25-8-7-16-14(21)11-5-4-6-12(9-11)26(23,24)20-10(2)13-17-15(22)19-18-13/h4-6,9-10,20H,3,7-8H2,1-2H3,(H,16,21)(H2,17,18,19,22)
• InChIKey: JVPSKYGQNNRPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxyethyl)-3-{[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-ethoxyethyl)-3-{[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-ethoxyethyl)-3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.357317
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.10322053
• LogD (pH = 7.4): -0.14461032
• Log P: -0.102663696
• 摩尔折射率: 93.9802 cm^3
• 极化性: 36.380566 Å^3
• 极化表面积: 137.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.72
• LOG S: -2.69
• 极化表面积: 146.04 Å^2
• 可自由旋转的化学键: 8