2-[1-(3,4-difluorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 754993
• 分子式: C17H16F2N4O2
• 平均质量: 346.3313464
• 单一同位素质量: 346.12413221
• SMILES: c1(nc(nn1c1cc(c(cc1)F)F)c1oc(cc1)C)C1OCCNC1
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1CNCCO1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N4O2/c1-10-2-5-14(25-10)16-21-17(15-9-20-6-7-24-15)23(22-16)11-3-4-12(18)13(19)8-11/h2-5,8,15,20H,6-7,9H2,1H3
• InChIKey: LFROXKJYHGXNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC传统名: 2-[2-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]morpholine
• 别名: 2-[1-(3,4-difluorophenyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60461086
• LogD (pH = 7.4): 2.2969115
• Log P: 2.7586653
• 摩尔折射率: 98.3731 cm^3
• 极化性: 33.67887 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.6
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 3