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

• ChemBase编号: 412444
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(n[nH]c1CNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-26-16-9-5-8-14-10-15(12-27-18(14)16)20(25)21-11-17-22-19(24-23-17)13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: JYRCQZPSWSZDEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.05122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7962034
• LogD (pH = 7.4): 2.712601
• Log P: 2.7973962
• 摩尔折射率: 111.912 cm^3
• 极化性: 39.002735 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.9
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5