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

• ChemBase编号: 790299
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1ccc(C(=O)NCCOC)cc1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H20N6O4/c1-25-9-8-16-13(22)10-2-4-11(5-3-10)18-14(23)17-7-6-12-19-15(24)21-20-12/h2-5H,6-9H2,1H3,(H,16,22)(H2,17,18,23)(H2,19,20,21,24)
• InChIKey: MUQLVQDRJARIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554766
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -0.49344316
• LogD (pH = 7.4): -0.5202015
• Log P: -0.49308908
• 摩尔折射率: 90.8189 cm^3
• 极化性: 33.406673 Å^3
• 极化表面积: 132.95 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: 5
• 质子供体: 5
• Log P: -1.26
• LOG S: -1.97
• 极化表面积: 141.0 Å^2
• 可自由旋转的化学键: 8