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

• ChemBase编号: 831820
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1F)F)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C22H22F2N4O/c1-12-8-17-18(9-13(12)2)26-20(25-17)11-28(4)10-19-14(3)29-22(27-19)15-6-5-7-16(23)21(15)24/h5-9H,10-11H2,1-4H3,(H,25,26)
• InChIKey: QNHJMWQBSJGAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8589447
• LogD (pH = 7.4): 4.537748
• Log P: 4.5584817
• 摩尔折射率: 118.4045 cm^3
• 极化性: 42.135944 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.53
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5