5-tert-butyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 450725
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: o1c(nnc1C(C)(C)C)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)CCCc1nccn1C
• InChI: InChI=1S/C14H23N5O/c1-14(2,3)12-16-17-13(20-12)19(5)9-6-7-11-15-8-10-18(11)4/h8,10H,6-7,9H2,1-5H3
• InChIKey: JTAIOWALUSWSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1053373
• LogD (pH = 7.4): 1.9036206
• Log P: 2.0981002
• 摩尔折射率: 80.2741 cm^3
• 极化性: 29.339622 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.73
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6