4-[2-(butan-2-yloxy)-3-methoxyphenyl]-1-(oxan-4-yl)-1H-1,2,3-triazole

• ChemBase编号: 641470
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(nnn(c1)C1CCOCC1)c1c(OC(CC)C)c(OC)ccc1
• Canonical SMILES: CCC(Oc1c(OC)cccc1c1nnn(c1)C1CCOCC1)C
• InChI: InChI=1S/C18H25N3O3/c1-4-13(2)24-18-15(6-5-7-17(18)22-3)16-12-21(20-19-16)14-8-10-23-11-9-14/h5-7,12-14H,4,8-11H2,1-3H3
• InChIKey: PTQHEZCDZNTRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(butan-2-yloxy)-3-methoxyphenyl]-1-(oxan-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-methoxy-2-(sec-butoxy)phenyl]-1-(oxan-4-yl)-1,2,3-triazole
• 别名: 4-(2-sec-butoxy-3-methoxyphenyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.995054
• LogD (pH = 7.4): 2.9950547
• Log P: 2.9950547
• 摩尔折射率: 103.1759 cm^3
• 极化性: 36.867344 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6