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

• ChemBase编号: 785094
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: c1(nc(on1)CN(C1CCOC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(C1COCC1)C
• InChI: InChI=1S/C17H23N3O5/c1-20(11-7-8-24-10-11)9-14-18-17(19-25-14)12-5-6-13(21-2)16(23-4)15(12)22-3/h5-6,11H,7-10H2,1-4H3
• InChIKey: DDYAJTKVKJUIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.12716068
• LogD (pH = 7.4): 1.3909875
• Log P: 1.5002646
• 摩尔折射率: 102.9546 cm^3
• 极化性: 35.856262 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 0.35
• LOG S: -0.39
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 4