5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-methoxypyridine

• ChemBase编号: 863149
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1nc(cn1Cc1cc2c(OCCC2)cc1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H18N4O2/c1-23-18-7-5-15(10-19-18)16-12-22(21-20-16)11-13-4-6-17-14(9-13)3-2-8-24-17/h4-7,9-10,12H,2-3,8,11H2,1H3
• InChIKey: KFUATFWNMILNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-methoxypyridine
• IUPAC传统名: 5-[1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,2,3-triazol-4-yl]-2-methoxypyridine
• 别名: 5-[1-(3,4-dihydro-2H-chromen-6-ylmethyl)-1H-1,2,3-triazol-4-yl]-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.323585
• LogD (pH = 7.4): 3.3236773
• Log P: 3.3236785
• 摩尔折射率: 101.6888 cm^3
• 极化性: 35.58515 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: 2.99
• LOG S: -4.1
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4