1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 639729
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-2-6-18(17(23)24)7-3-8-20(11-18)16(22)12-4-5-13-14(9-12)25-10-15(21)19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,19,21)(H,23,24)
• InChIKey: BZHANPWPTQBZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8047132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.029123243
• LogD (pH = 7.4): -1.5334847
• Log P: 1.7267761
• 摩尔折射率: 91.6278 cm^3
• 极化性: 34.429604 Å^3
• 极化表面积: 95.94 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: 1.42
• LOG S: -2.94
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4