N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 733661
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)N1CC(c3ncncc3)CCC1)cc2)CC
• Canonical SMILES: CCN1C(=O)COc2c1ccc(c2)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H23N5O3/c1-2-25-17-6-5-15(10-18(17)28-12-19(25)26)23-20(27)24-9-3-4-14(11-24)16-7-8-21-13-22-16/h5-8,10,13-14H,2-4,9,11-12H2,1H3,(H,23,27)
• InChIKey: CLDUFNGYOKGCEZ-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-7-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-pyrimidin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.149901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96044755
• LogD (pH = 7.4): 0.9604733
• Log P: 0.9604744
• 摩尔折射率: 104.9207 cm^3
• 极化性: 39.32763 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3