4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 744319
• 分子式: C14H15ClFN3O3
• 平均质量: 327.7386032
• 单一同位素质量: 327.07859726
• SMILES: n1nc(cn1CC1OCCOC1)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nnn(c1)CC1OCCOC1
• InChI: InChI=1S/C14H15ClFN3O3/c1-20-14-11(15)4-9(5-12(14)16)13-7-19(18-17-13)6-10-8-21-2-3-22-10/h4-5,7,10H,2-3,6,8H2,1H3
• InChIKey: DCHSRIONKFSPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-1,2,3-triazole
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)-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): 2.4366713
• LogD (pH = 7.4): 2.4366722
• Log P: 2.4366722
• 摩尔折射率: 89.3552 cm^3
• 极化性: 31.168745 Å^3
• 极化表面积: 58.4 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: 0.94
• LOG S: -2.39
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4