methyl 2-{4-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase编号: 695578
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C21H25N3O4/c1-27-20(25)11-19-21(26)23(17-9-5-6-10-18(17)28-19)13-16-12-22-14-24(16)15-7-3-2-4-8-15/h5-6,9-10,12,14-15,19H,2-4,7-8,11,13H2,1H3
• InChIKey: MJSKFSFRNXRFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7721161
• LogD (pH = 7.4): 2.2101579
• Log P: 2.2404773
• 摩尔折射率: 102.5952 cm^3
• 极化性: 39.959465 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.44
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6