2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase编号: 648889
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(c2ccc(cc2)F)OCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c1-27-20-7-2-16(10-18(20)12-26-15-23-14-24-26)11-25-8-9-28-21(13-25)17-3-5-19(22)6-4-17/h2-7,10,14-15,21H,8-9,11-13H2,1H3
• InChIKey: COTIYOZOYFFELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}morpholine
• 别名: 2-(4-fluorophenyl)-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6352818
• LogD (pH = 7.4): 2.8386693
• Log P: 2.9312265
• 摩尔折射率: 117.3277 cm^3
• 极化性: 40.073944 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.72
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6