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

• ChemBase编号: 504329
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(nc(c(o1)C)CN(CC1OCCC1)CCC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)CC1CCCO1
• InChI: InChI=1S/C22H32N2O4/c1-6-11-24(13-17-8-7-12-27-17)14-19-16(3)28-22(23-19)18-9-10-20(25-4)15(2)21(18)26-5/h9-10,17H,6-8,11-14H2,1-5H3
• InChIKey: LYZZTJKQDZETPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 1.3065419
• LogD (pH = 7.4): 3.0531945
• Log P: 3.6583357
• 摩尔折射率: 120.5341 cm^3
• 极化性: 43.211796 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: 3.73
• LOG S: -3.37
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5