benzyl({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 610039
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ncs1)C)Cc1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc(c(o1)C)CN(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-17-23(32-16-26-17)15-28(13-19-9-6-5-7-10-19)14-21-18(2)31-25(27-21)20-11-8-12-22(29-3)24(20)30-4/h5-12,16H,13-15H2,1-4H3
• InChIKey: PRYCYCBZJZZHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl({[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9715436
• LogD (pH = 7.4): 4.1354446
• Log P: 4.2185435
• 摩尔折射率: 136.7748 cm^3
• 极化性: 49.15388 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.66
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7