N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 685159
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H14N4O3/c18-12(14-6-11-15-13(19)17-16-11)9-5-8-3-1-2-4-10(8)20-7-9/h1-4,9H,5-7H2,(H,14,18)(H2,15,16,17,19)
• InChIKey: ZARGJETZCUJTKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.413787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23639823
• LogD (pH = 7.4): 0.19988218
• Log P: 0.23688775
• 摩尔折射率: 69.8431 cm^3
• 极化性: 26.792734 Å^3
• 极化表面积: 91.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.69
• LOG S: -1.92
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 3