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

• ChemBase编号: 816835
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(n[nH]c1CCNC(=O)C1Cc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(16-12-15-8-4-5-9-17(15)26-13-16)21-11-10-18-22-19(24-23-18)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,25)(H,22,23,24)
• InChIKey: SCTTWCILORFOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.770804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.184018
• LogD (pH = 7.4): 3.1666713
• Log P: 3.1842608
• 摩尔折射率: 110.1482 cm^3
• 极化性: 38.32389 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5