1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 790987
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(=O)n(C2=CCN(Cc3nc(no3)c3c(C)cccc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: Cc1ccccc1c1noc(n1)CN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N5O2/c1-15-6-2-3-7-17(15)21-24-20(29-25-21)14-26-12-10-16(11-13-26)27-19-9-5-4-8-18(19)23-22(27)28/h2-10H,11-14H2,1H3,(H,23,28)
• InChIKey: UWPVRYLNNHWWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dihydro-2H-pyridin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4701347
• LogD (pH = 7.4): 3.8500762
• Log P: 3.8578944
• 摩尔折射率: 124.9528 cm^3
• 极化性: 42.10563 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4