5-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 850635
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccc(c(c1C)OC)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C25H30N2O5/c1-16-21(28-3)11-10-19(23(16)30-5)25-26-20(17(2)32-25)15-27-12-7-13-31-24-18(14-27)8-6-9-22(24)29-4/h6,8-11H,7,12-15H2,1-5H3
• InChIKey: CXJIGXSYEBLADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1307383
• LogD (pH = 7.4): 3.5070662
• Log P: 3.6579816
• 摩尔折射率: 133.4422 cm^3
• 极化性: 47.94047 Å^3
• 极化表面积: 66.19 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: 3.99
• LOG S: -3.51
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3