1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 822963
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1cc(no1)C1CCCCC1
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H21N3O2/c1-13-19(23)22(18-10-6-5-9-16(18)20-13)12-15-11-17(21-24-15)14-7-3-2-4-8-14/h5-6,9-11,14H,2-4,7-8,12H2,1H3
• InChIKey: BJOGOVQCMXISBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-3-methylquinoxalin-2-one
• 别名: 1-[(3-cyclohexylisoxazol-5-yl)methyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.346895
• LogD (pH = 7.4): 3.346913
• Log P: 3.3469133
• 摩尔折射率: 93.7963 cm^3
• 极化性: 34.684704 Å^3
• 极化表面积: 58.7 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: 2.63
• LOG S: -3.8
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3