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

• ChemBase编号: 709234
• 分子式: C21H18ClFN4O3
• 平均质量: 428.8440232
• 单一同位素质量: 428.10514636
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C21H18ClFN4O3/c1-11-17(8-27(2)9-20-24-15-4-3-12(23)5-16(15)25-20)26-21(30-11)13-6-18-19(7-14(13)22)29-10-28-18/h3-7H,8-10H2,1-2H3,(H,24,25)
• InChIKey: SPAYAIQOIDSVBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0332503
• LogD (pH = 7.4): 3.6007543
• Log P: 3.6162152
• 摩尔折射率: 118.6774 cm^3
• 极化性: 43.334072 Å^3
• 极化表面积: 76.41 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: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.16
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5