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

• ChemBase编号: 643198
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O3S/c1-17-24(32-16-26-17)15-28(13-19-8-6-5-7-9-19)14-22-18(2)31-25(27-22)21-11-10-20(29-3)12-23(21)30-4/h5-12,16H,13-15H2,1-4H3
• InChIKey: AGZXCBVMQDEQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-[2-(2,4-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): 2.9664574
• LogD (pH = 7.4): 4.134496
• Log P: 4.2185435
• 摩尔折射率: 136.7748 cm^3
• 极化性: 49.149345 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: 3.95
• LOG S: -3.77
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7