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

• ChemBase编号: 676587
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCCC1)c(OC)ccc2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C24H28N2O5/c1-16-19(25-24(31-16)18-9-6-11-21(28-3)23(18)29-4)15-26-12-7-13-30-22-17(14-26)8-5-10-20(22)27-2/h5-6,8-11H,7,12-15H2,1-4H3
• InChIKey: NFDRCUGQDREOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2-(2,3-dimethoxyphenyl)-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): 1.6320715
• LogD (pH = 7.4): 2.9981
• Log P: 3.1445603
• 摩尔折射率: 128.401 cm^3
• 极化性: 46.179478 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: 3.15
• LOG S: -2.91
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3