(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 845519
• 分子式: C23H24N2O6
• 平均质量: 424.44646
• 单一同位素质量: 424.1634365
• SMILES: n1c(oc(c1CN(CC1Oc2c(OC1)cccc2)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C23H24N2O6/c1-14-17(11-25(2)10-16-12-27-18-6-4-5-7-19(18)31-16)24-23(30-14)15-8-20(26-3)22-21(9-15)28-13-29-22/h4-9,16H,10-13H2,1-3H3
• InChIKey: WRZPUXXJKPCQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5248615
• LogD (pH = 7.4): 2.8661513
• Log P: 3.00252
• 摩尔折射率: 121.9859 cm^3
• 极化性: 44.3032 Å^3
• 极化表面积: 75.42 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: 8
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.98
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5