N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 783863
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: Cc1nnc(o1)CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H22N6O2/c1-15-24-25-20(28-15)14-27(2)19-12-11-17(13-22-19)21-23-18(26-29-21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
• InChIKey: OPPOCRAUNRZREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5412846
• LogD (pH = 7.4): 3.616229
• Log P: 3.6172779
• 摩尔折射率: 122.2151 cm^3
• 极化性: 41.079052 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.66
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8