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

• ChemBase编号: 779805
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(Cc1scnc1C)Cc1ccccc1)C
• InChI: InChI=1S/C25H27N3O2S/c1-17-12-21(10-11-23(17)29-4)25-27-22(19(3)30-25)14-28(13-20-8-6-5-7-9-20)15-24-18(2)26-16-31-24/h5-12,16H,13-15H2,1-4H3
• InChIKey: IWELGVRWFWEOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: benzyl({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})[(4-methyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-benzyl-1-[2-(4-methoxy-3-methylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6247995
• LogD (pH = 7.4): 4.8031707
• Log P: 4.889636
• 摩尔折射率: 135.3528 cm^3
• 极化性: 48.39554 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.68
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7