[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 788582
• 分子式: C24H26N2O6
• 平均质量: 438.47304
• 单一同位素质量: 438.17908656
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C24H26N2O6/c1-14(16-5-6-19-20(9-16)29-8-7-28-19)26(3)12-18-15(2)32-24(25-18)17-10-21(27-4)23-22(11-17)30-13-31-23/h5-6,9-11,14H,7-8,12-13H2,1-4H3
• InChIKey: LUOQHRKMZJXORZ-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-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4578093
• LogD (pH = 7.4): 3.0161595
• Log P: 3.2820804
• 摩尔折射率: 127.2581 cm^3
• 极化性: 46.135376 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: 3.64
• LOG S: -2.94
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5