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

• ChemBase编号: 335793
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N(Cc2n(ccn2)C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)CCCc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C22H24N6O/c1-27-14-13-23-21(27)16-28(2)20-12-11-18(15-24-20)22-25-19(26-29-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-15H,6,9-10,16H2,1-2H3
• InChIKey: QVVQNRQCPASERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9215164
• LogD (pH = 7.4): 4.5513234
• Log P: 4.5704746
• 摩尔折射率: 124.7003 cm^3
• 极化性: 42.770294 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.32
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 8