ethyl 4-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 594777
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: N1(c2c(OCC1=O)cc(NC(=O)NC1CCN(C(=O)OCC)CC1)cc2)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C18H24N4O5/c1-3-26-18(25)22-8-6-12(7-9-22)19-17(24)20-13-4-5-14-15(10-13)27-11-16(23)21(14)2/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,19,20,24)
• InChIKey: NWNISKHHFXZGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.291783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023679547
• LogD (pH = 7.4): -0.023680065
• Log P: -0.023679536
• 摩尔折射率: 98.4719 cm^3
• 极化性: 37.18202 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.89
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 4