5-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 349912
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(nncc1c1cc(F)ccc1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-18-8-4-5-16(13-18)19-14-24-26-20(25-19)23-15-21(9-11-27-12-10-21)17-6-2-1-3-7-17/h1-8,13-14H,9-12,15H2,(H,23,25,26)
• InChIKey: XIEVDXXGDOIRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-fluorophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.575982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3308005
• LogD (pH = 7.4): 3.3308973
• Log P: 3.330899
• 摩尔折射率: 105.4926 cm^3
• 极化性: 39.92662 Å^3

Provided by Chembridge

• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.24