N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 464241
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H18N4O2/c24-19(17-12-21-22-23(17)15-7-2-1-3-8-15)20-13-18-16-9-5-4-6-14(16)10-11-25-18/h1-9,12,18H,10-11,13H2,(H,20,24)
• InChIKey: HLUXSZABSDQPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.232293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4496589
• LogD (pH = 7.4): 2.4496586
• Log P: 2.449659
• 摩尔折射率: 95.2652 cm^3
• 极化性: 36.205235 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4