N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase编号: 759143
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1(ncnc1)c1ccc(NCC2(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H19FN4O/c20-16-3-1-15(2-4-16)19(9-10-25-12-19)11-22-17-5-7-18(8-6-17)24-14-21-13-23-24/h1-8,13-14,22H,9-12H2
• InChIKey: OMURAJNAZNNSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1,2,4-triazol-1-yl)aniline
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(1H-1,2,4-triazol-1-yl)aniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2053583
• LogD (pH = 7.4): 2.623843
• Log P: 2.6329553
• 摩尔折射率: 97.0356 cm^3
• 极化性: 35.99253 Å^3
• 极化表面积: 51.97 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.69
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5