4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 841440
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(Cc2n(cnc2)C2CCCCC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C1COc2c(N1Cc1cncn1C1CCCCC1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18-12-23-17-9-5-4-8-16(17)20(18)11-15-10-19-13-21(15)14-6-2-1-3-7-14/h4-5,8-10,13-14H,1-3,6-7,11-12H2
• InChIKey: OQBHNMSCSBKDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(3-cyclohexylimidazol-4-yl)methyl]-2H-1,4-benzoxazin-3-one
• 别名: 4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6992693
• LogD (pH = 7.4): 2.1373115
• Log P: 2.167631
• 摩尔折射率: 87.2968 cm^3
• 极化性: 33.64307 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3