[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 414003
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COc1ccc(cc1OC)c1nc(c(o1)C)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C24H28N2O5/c1-15(17-6-9-21-23(12-17)30-11-10-29-21)26(3)14-19-16(2)31-24(25-19)18-7-8-20(27-4)22(13-18)28-5/h6-9,12-13,15H,10-11,14H2,1-5H3
• InChIKey: ZWHSCZUSQVQZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6738291
• LogD (pH = 7.4): 3.2337923
• Log P: 3.5011756
• 摩尔折射率: 127.9544 cm^3
• 极化性: 46.17158 Å^3
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.42
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5