7-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 734277
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: n1c(n[nH]c1Cc1c2c(oc(=O)c1)cc(cc2)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N3O2/c1-12-7-8-15-14(11-18(23)24-16(15)9-12)10-17-20-19(22-21-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,21,22)
• InChIKey: FZCIMHNISXIABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 7-methyl-4-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]chromen-2-one
• 别名: 7-methyl-4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 6.7988276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.012363
• LogD (pH = 7.4): 3.381
• Log P: 4.0330577
• 摩尔折射率: 103.2658 cm^3
• 极化性: 35.0981 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.65
• LOG S: -4.63
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3