methyl(oxan-4-ylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 569565
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(nc(on1)CN(CC1CCOCC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C19H27N3O5/c1-22(11-13-7-9-26-10-8-13)12-16-20-19(21-27-16)14-5-6-15(23-2)18(25-4)17(14)24-3/h5-6,13H,7-12H2,1-4H3
• InChIKey: JSXIHCANKPTUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-4-ylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(oxan-4-ylmethyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(tetrahydro-2H-pyran-4-yl)-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.54690516
• LogD (pH = 7.4): 1.2365056
• Log P: 2.0016046
• 摩尔折射率: 112.638 cm^3
• 极化性: 39.52505 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.33
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 5