N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 505986
• 分子式: C17H18FN5O4
• 平均质量: 375.3543232
• 单一同位素质量: 375.1342823
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2cc3c(OCC(=O)N3)c(c2)F)CCC1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C17H18FN5O4/c1-9-19-16(22-27-9)10-3-2-4-23(7-10)17(25)20-11-5-12(18)15-13(6-11)21-14(24)8-26-15/h5-6,10H,2-4,7-8H2,1H3,(H,20,25)(H,21,24)
• InChIKey: KDVHKGVRJKZKDS-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)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.255959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4053879
• LogD (pH = 7.4): 1.4053302
• Log P: 1.4053886
• 摩尔折射率: 95.698 cm^3
• 极化性: 34.186954 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.42
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 2