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

• ChemBase编号: 594266
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c(c(oc1c1occc1)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C20H22N2O4/c1-13(15-6-7-17-19(11-15)25-10-9-24-17)22(3)12-16-14(2)26-20(21-16)18-5-4-8-23-18/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: YGEBICMELBDVTH-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-(furan-2-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-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[2-(2-furyl)-5-methyl-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): 1.1026833
• LogD (pH = 7.4): 2.6338868
• Log P: 2.8767648
• 摩尔折射率: 107.4189 cm^3
• 极化性: 38.020424 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: 3.36
• LOG S: -2.81
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5