3-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine

• ChemBase编号: 499489
• 分子式: C14H16ClFN4O
• 平均质量: 310.7544432
• 单一同位素质量: 310.09966705
• SMILES: n1(c(ncn1)CC1NCCOC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CC1NCCOC1)Cl
• InChI: InChI=1S/C14H16ClFN4O/c15-12-2-1-3-13(16)11(12)7-20-14(18-9-19-20)6-10-8-21-5-4-17-10/h1-3,9-10,17H,4-8H2
• InChIKey: WXQRNVINAMHTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine
• IUPAC传统名: 3-({2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 3-{[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3965311
• LogD (pH = 7.4): 1.3207256
• Log P: 1.8956006
• 摩尔折射率: 89.7884 cm^3
• 极化性: 29.848936 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -0.69
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4