4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 790092
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: N1(c2c(OCC1=O)ccc(c2)F)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)N(Cc1cncn1C1CCCC1)C(=O)CO2
• InChI: InChI=1S/C17H18FN3O2/c18-12-5-6-16-15(7-12)20(17(22)10-23-16)9-14-8-19-11-21(14)13-3-1-2-4-13/h5-8,11,13H,1-4,9-10H2
• InChIKey: YEPOPHIKSIIELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-[(3-cyclopentylimidazol-4-yl)methyl]-6-fluoro-2H-1,4-benzoxazin-3-one
• 别名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-6-fluoro-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): 1.3974026
• LogD (pH = 7.4): 1.8354447
• Log P: 1.8657641
• 摩尔折射率: 82.9122 cm^3
• 极化性: 31.507006 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: 2.39
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3