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

• ChemBase编号: 398139
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C25H27N3O3/c1-16-13-18(10-11-22(16)29-3)24-27-21(17(2)30-24)15-28-12-6-7-19(14-28)25-26-20-8-4-5-9-23(20)31-25/h4-5,8-11,13,19H,6-7,12,14-15H2,1-3H3
• InChIKey: NMQBXRQUFCEYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[2-(4-methoxy-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.697833
• LogD (pH = 7.4): 3.469723
• Log P: 4.4133816
• 摩尔折射率: 129.2916 cm^3
• 极化性: 47.49681 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.25
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4