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

• ChemBase编号: 864431
• 分子式: C23H26N2O5
• 平均质量: 410.46294
• 单一同位素质量: 410.18417194
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(OC1)cccc2)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H26N2O5/c1-15-19(24-23(29-15)18-10-9-16(26-3)11-22(18)27-4)13-25(2)12-17-14-28-20-7-5-6-8-21(20)30-17/h5-11,17H,12-14H2,1-4H3
• InChIKey: ZHKFFGOOLGJSJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7525214
• LogD (pH = 7.4): 3.0876384
• Log P: 3.2216153
• 摩尔折射率: 122.6822 cm^3
• 极化性: 44.338642 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: 3.45
• LOG S: -3.46
• 极化表面积: 66.19 Å^2
• 可自由旋转的化学键: 5