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

• ChemBase编号: 332537
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3OS/c1-16-9-11-19(12-10-16)23-25-20(17(2)27-23)13-26(3)14-22-24-21(15-28-22)18-7-5-4-6-8-18/h4-12,15H,13-14H2,1-3H3
• InChIKey: QCWOECRKQFLUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.490939
• LogD (pH = 7.4): 5.145345
• Log P: 5.165267
• 摩尔折射率: 123.9926 cm^3
• 极化性: 45.52165 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.55
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6