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

• ChemBase编号: 673647
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc(n(n1)Cc1ccc(F)cc1)CN1CCOCC1)c1oc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CN1CCOCC1)c1ccc(o1)C
• InChI: InChI=1S/C19H21FN4O2/c1-14-2-7-17(26-14)19-21-18(13-23-8-10-25-11-9-23)24(22-19)12-15-3-5-16(20)6-4-15/h2-7H,8-13H2,1H3
• InChIKey: HLARYGUWZBJOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-fluorophenyl)methyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl}methyl)morpholine
• IUPAC传统名: 4-({2-[(4-fluorophenyl)methyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-{[1-(4-fluorobenzyl)-3-(5-methyl-2-furyl)-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: 0
• LogD (pH = 5.5): 2.8283877
• LogD (pH = 7.4): 2.9179337
• Log P: 2.9192035
• 摩尔折射率: 118.8604 cm^3
• 极化性: 36.897133 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.27
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5