2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 673371
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C26H29N3O4/c1-16-22(30-3)12-11-19(24(16)31-4)26-28-21(17(2)32-26)15-29-13-7-8-18(14-29)25-27-20-9-5-6-10-23(20)33-25/h5-6,9-12,18H,7-8,13-15H2,1-4H3
• InChIKey: CUUYCJIZUVBXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5918359
• LogD (pH = 7.4): 3.3657246
• Log P: 4.25571
• 摩尔折射率: 135.7548 cm^3
• 极化性: 50.010017 Å^3
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.86
• 极化表面积: 73.76 Å^2
• 可自由旋转的化学键: 4