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

• ChemBase编号: 666572
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(oc(c1CN(C(c1cc2c(OCCO2)cc1)C)C)C)c1oc(cc1)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C21H24N2O4/c1-13-5-7-19(26-13)21-22-17(15(3)27-21)12-23(4)14(2)16-6-8-18-20(11-16)25-10-9-24-18/h5-8,11,14H,9-10,12H2,1-4H3
• InChIKey: GNNMLMBTXJVXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2989753
• LogD (pH = 7.4): 2.831994
• Log P: 3.0763261
• 摩尔折射率: 112.5686 cm^3
• 极化性: 39.78256 Å^3
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.65
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5