ethyl 5-{[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 315477
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(CC(C(=O)NCc2oc(C(=O)OCC)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H26N2O5/c1-2-25-19(24)16-9-8-15(26-16)11-20-18(23)13-7-10-17(22)21(12-13)14-5-3-4-6-14/h8-9,13-14H,2-7,10-12H2,1H3,(H,20,23)
• InChIKey: CWJBTDRUEKHKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(1-cyclopentyl-6-oxopiperidin-3-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-({[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 13.477797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3037282
• LogD (pH = 7.4): 1.3037282
• Log P: 1.3037286
• 摩尔折射率: 94.6285 cm^3
• 极化性: 36.596127 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.24
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5