N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 769044
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(oc(nn1)CCC)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C15H21N3O3/c1-5-6-14-16-17-15(21-14)18(2)10-11-7-8-12(19-3)13(9-11)20-4/h7-9H,5-6,10H2,1-4H3
• InChIKey: ZMGZHEZOPNFQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-5-propyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4242787
• LogD (pH = 7.4): 2.4242792
• Log P: 2.4242792
• 摩尔折射率: 82.0931 cm^3
• 极化性: 30.356354 Å^3
• 极化表面积: 60.62 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.14
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7