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

• ChemBase编号: 634005
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: n1c(oc(c1CN(CC1Oc2c(OC1)cccc2)C)C)c1oc(cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(o1)C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-13-8-9-19(24-13)20-21-16(14(2)25-20)11-22(3)10-15-12-23-17-6-4-5-7-18(17)26-15/h4-9,15H,10-12H2,1-3H3
• InChIKey: IUWSLGISSDPHLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.363161
• LogD (pH = 7.4): 2.6723335
• Log P: 2.7967658
• 摩尔折射率: 107.2964 cm^3
• 极化性: 37.948032 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: 3.81
• LOG S: -3.69
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5