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

• ChemBase编号: 614832
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(nc(on1)CN(CCC1OCCCC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C20H29N3O5/c1-23(11-10-14-7-5-6-12-27-14)13-17-21-20(22-28-17)15-8-9-16(24-2)19(26-4)18(15)25-3/h8-9,14H,5-7,10-13H2,1-4H3
• InChIKey: YAGPEFGHLJDMTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.42694882
• LogD (pH = 7.4): 2.0872014
• Log P: 2.469103
• 摩尔折射率: 117.0656 cm^3
• 极化性: 41.36089 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.13
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6