N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 856283
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-2-24-18-12-16(8-9-19(18)28-14-20(24)26)23-21(27)25-11-4-3-7-17(25)15-6-5-10-22-13-15/h5-6,8-10,12-13,17H,2-4,7,11,14H2,1H3,(H,23,27)
• InChIKey: VXQNJWNMNCNXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6753837
• LogD (pH = 7.4): 1.7429862
• Log P: 1.7439388
• 摩尔折射率: 106.2906 cm^3
• 极化性: 40.194176 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.83
• LOG S: -2.24
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3