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

• ChemBase编号: 415279
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(nc(c(o1)C)CN(CC1Oc2c(OC1)cccc2)C)c1cocc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccoc1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H20N2O4/c1-13-16(20-19(24-13)14-7-8-22-11-14)10-21(2)9-15-12-23-17-5-3-4-6-18(17)25-15/h3-8,11,15H,9-10,12H2,1-2H3
• InChIKey: PSESVZOKJQGEBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.213968
• LogD (pH = 7.4): 2.5448425
• Log P: 2.6772034
• 摩尔折射率: 102.2692 cm^3
• 极化性: 36.18001 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: 3.11
• LOG S: -2.69
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5