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

• ChemBase编号: 423481
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(occ1CN(C(c1cc2c(OCCO2)cc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C18H24N2O3/c1-12(2)18-19-15(11-23-18)10-20(4)13(3)14-5-6-16-17(9-14)22-8-7-21-16/h5-6,9,11-13H,7-8,10H2,1-4H3
• InChIKey: YFIBSUWDKKYTJE-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){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.673755
• LogD (pH = 7.4): 2.8683746
• Log P: 2.9587734
• 摩尔折射率: 88.4188 cm^3
• 极化性: 34.54177 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.8
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5