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

• ChemBase编号: 682665
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c2ncc(cc2C)CC2Cc3c(OC2)c(OC)ccc3)cnnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C19H20N4O2/c1-13-6-14(9-20-19(13)23-11-21-22-12-23)7-15-8-16-4-3-5-17(24-2)18(16)25-10-15/h3-6,9,11-12,15H,7-8,10H2,1-2H3
• InChIKey: ZDVOTCBGHHXXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7107003
• LogD (pH = 7.4): 2.7776954
• Log P: 2.7786252
• 摩尔折射率: 107.425 cm^3
• 极化性: 36.00385 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.94
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4