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

• ChemBase编号: 670235
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c(oc(c1CN1CC(c2nc3c(o2)cccc3)CCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-14-9-10-20(26-14)22-24-18(15(2)27-22)13-25-11-5-6-16(12-25)21-23-17-7-3-4-8-19(17)28-21/h3-4,7-10,16H,5-6,11-13H2,1-2H3
• InChIKey: SIJGEGZKNPAUNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7754545
• LogD (pH = 7.4): 2.5463874
• Log P: 3.3174393
• 摩尔折射率: 115.3278 cm^3
• 极化性: 41.84899 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.54
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4