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

• ChemBase编号: 553534
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCCC(C1)c1cc[nH]n1
• InChI: InChI=1S/C17H18FN5O3/c18-12-6-11(7-14-16(12)26-9-15(24)21-14)20-17(25)23-5-1-2-10(8-23)13-3-4-19-22-13/h3-4,6-7,10H,1-2,5,8-9H2,(H,19,22)(H,20,25)(H,21,24)
• InChIKey: QFVMKHFRLMSXBY-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-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.255607
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1099086
• LogD (pH = 7.4): 1.109938
• Log P: 1.1099967
• 摩尔折射率: 94.2957 cm^3
• 极化性: 34.017056 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.79
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 2