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

• ChemBase编号: 551069
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nnc([nH]1)C)C(NC(=O)C1Oc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-9(14-17-10(2)18-19-14)16-15(20)13-8-7-11-5-3-4-6-12(11)21-13/h3-6,9,13H,7-8H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: DNCMKXSGWOSRFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.252111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.816582
• LogD (pH = 7.4): 0.81670684
• Log P: 0.8172516
• 摩尔折射率: 79.0258 cm^3
• 极化性: 29.841301 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.54
• LOG S: -3.32
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3