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

• ChemBase编号: 816678
• 分子式: C14H20N6O4S
• 平均质量: 368.4114
• 单一同位素质量: 368.12667415
• SMILES: S(=O)(=O)(NC(c1nnn[nH]1)C)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H20N6O4S/c1-3-24-8-7-15-14(21)11-5-4-6-12(9-11)25(22,23)18-10(2)13-16-19-20-17-13/h4-6,9-10,18H,3,7-8H2,1-2H3,(H,15,21)(H,16,17,19,20)
• InChIKey: BIDDWUBZGXOWGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.027059
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4408884
• LogD (pH = 7.4): -1.7965056
• Log P: -0.19070491
• 摩尔折射率: 93.5739 cm^3
• 极化性: 34.999454 Å^3
• 极化表面积: 138.96 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: 7
• 质子供体: 3
• Log P: -0.08
• LOG S: -3.13
• 极化表面积: 138.96 Å^2
• 可自由旋转的化学键: 8