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

• ChemBase编号: 757679
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c2ncc(CC3Cc4c(OC3)c(OC)ccc4)cc2)cnnc1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C18H18N4O2/c1-23-16-4-2-3-15-8-14(10-24-18(15)16)7-13-5-6-17(19-9-13)22-11-20-21-12-22/h2-6,9,11-12,14H,7-8,10H2,1H3
• InChIKey: IGWHOZPFWBQQQN-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]-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]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)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): 2.242351
• LogD (pH = 7.4): 2.264908
• Log P: 2.265204
• 摩尔折射率: 102.3838 cm^3
• 极化性: 34.241325 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: 2.22
• LOG S: -3.45
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4