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

• ChemBase编号: 855469
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CCC)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1cccc(c1OC)OC)CC1CCCO1
• InChI: InChI=1S/C21H30N2O4/c1-5-11-23(13-16-8-7-12-26-16)14-18-15(2)27-21(22-18)17-9-6-10-19(24-3)20(17)25-4/h6,9-10,16H,5,7-8,11-14H2,1-4H3
• InChIKey: OYBCYLIPERNSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-{[2-(2,3-dimethoxyphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79868174
• LogD (pH = 7.4): 2.5442774
• Log P: 3.1449144
• 摩尔折射率: 115.4929 cm^3
• 极化性: 41.450542 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.99
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5