{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine

• ChemBase编号: 365624
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CCC)c1cocc1
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1cocc1)CC1CCCO1
• InChI: InChI=1S/C17H24N2O3/c1-3-7-19(10-15-5-4-8-21-15)11-16-13(2)22-17(18-16)14-6-9-20-12-14/h6,9,12,15H,3-5,7-8,10-11H2,1-2H3
• InChIKey: HMDGQQUSQRRGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-{[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2545834
• LogD (pH = 7.4): 2.0001187
• Log P: 2.6005023
• 摩尔折射率: 95.0799 cm^3
• 极化性: 33.28536 Å^3
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.01
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5