benzyl 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxylate

• ChemBase编号: 611252
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1noc(c1)C)OCc1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-14-10-17(21-26-14)18(23)20-11-16-8-5-9-22(12-16)19(24)25-13-15-6-3-2-4-7-15/h2-4,6-7,10,16H,5,8-9,11-13H2,1H3,(H,20,23)
• InChIKey: KIGJZBYJWFBJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}piperidine-1-carboxylate
• 别名: benzyl 3-({[(5-methylisoxazol-3-yl)carbonyl]amino}methyl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.430818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0971413
• LogD (pH = 7.4): 2.097138
• Log P: 2.0971415
• 摩尔折射率: 96.9305 cm^3
• 极化性: 36.462162 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.97
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6