{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 596598
• 分子式: C19H16FN5O3
• 平均质量: 381.3604432
• 单一同位素质量: 381.12371762
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(cc2)F)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16FN5O3/c1-25(8-17-21-13-4-3-12(20)7-14(13)22-17)9-18-23-19(24-28-18)11-2-5-15-16(6-11)27-10-26-15/h2-7H,8-10H2,1H3,(H,21,22)
• InChIKey: HPQZQMMMQQFZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8961775
• LogD (pH = 7.4): 3.2918556
• Log P: 3.3001232
• 摩尔折射率: 108.7883 cm^3
• 极化性: 38.8109 Å^3
• 极化表面积: 89.3 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: 7
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.98
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 5