N-[3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 852320
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H19N5O4/c1-3-12(21)17-10-5-4-6-11(7-10)24-8-13(22)16-9(2)14-18-15(23)20-19-14/h4-7,9H,3,8H2,1-2H3,(H,16,22)(H,17,21)(H2,18,19,20,23)
• InChIKey: XVMWAJRJZSZCAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382555
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.3582464
• LogD (pH = 7.4): 0.31915
• Log P: 0.35877237
• 摩尔折射率: 85.915 cm^3
• 极化性: 32.437492 Å^3
• 极化表面积: 120.92 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: 5
• 质子供体: 4
• Log P: -0.08
• LOG S: -2.87
• 极化表面积: 128.97 Å^2
• 可自由旋转的化学键: 7