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

• ChemBase编号: 627121
• 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(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCCOc2c(C1)cccc2OC)C
• InChI: InChI=1S/C24H28N2O5/c1-16-20(25-24(31-16)19-10-9-18(27-2)13-22(19)29-4)15-26-11-6-12-30-23-17(14-26)7-5-8-21(23)28-3/h5,7-10,13H,6,11-12,14-15H2,1-4H3
• InChIKey: DRWDEGUFLTURSO-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 质子供体: 0
• Log P: 3.5
• LOG S: -2.94
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7

JChem

• LogD (pH = 5.5): 1.6356525
• LogD (pH = 7.4): 2.9991648
• Log P: 3.1445603
• 摩尔折射率: 128.401 cm^3
• 极化性: 46.17496 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
• 质子受体: 6
• 质子供体: 0