3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 700852
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C17H20N4O2/c1-20-15-7-8-18-10-16(15)21(17(20)22)11-13-9-14(19-23-13)12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3
• InChIKey: RZDMFQMTVVVNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 3-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-1-methylimidazo[4,5-c]pyridin-2-one
• 别名: 3-[(3-cyclohexylisoxazol-5-yl)methyl]-1-methyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.263396
• LogD (pH = 7.4): 2.271523
• Log P: 2.2716277
• 摩尔折射率: 85.7955 cm^3
• 极化性: 32.382946 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.66
• 极化表面积: 65.85 Å^2
• 可自由旋转的化学键: 3