4-(5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-methoxyphenyl)morpholine

• ChemBase编号: 779692
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(c(ncn1)c1cc(N2CCOCC2)c(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)c1ncnn1Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-26-19-7-4-16(12-18(19)24-8-10-27-11-9-24)20-22-14-23-25(20)13-15-2-5-17(21)6-3-15/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: NSVFYCTYTPTBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-methoxyphenyl)morpholine
• IUPAC传统名: 4-(5-{2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-2-methoxyphenyl)morpholine
• 别名: 4-{5-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-2-methoxyphenyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.338313
• LogD (pH = 7.4): 3.3384025
• Log P: 3.3384037
• 摩尔折射率: 124.0324 cm^3
• 极化性: 38.522266 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5