N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 554608
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: C(=O)(N1CCC(Cn2c(ncc2)C)CC1)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H22FN5O3/c1-12-21-4-7-25(12)10-13-2-5-24(6-3-13)19(27)22-14-8-15(20)18-16(9-14)23-17(26)11-28-18/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: DLFFHCUDIBFKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.256064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26507297
• LogD (pH = 7.4): 0.5032348
• Log P: 0.74758685
• 摩尔折射率: 103.0058 cm^3
• 极化性: 37.524208 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.89
• LOG S: -2.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3