methyl 1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 341864
• 分子式: C18H21FN2O4
• 平均质量: 348.3687432
• 单一同位素质量: 348.14853538
• SMILES: N1(C(=O)C2ON=C(C2)Cc2cc(F)ccc2)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)C1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H21FN2O4/c1-24-18(23)15-7-2-3-8-21(15)17(22)16-11-14(20-25-16)10-12-5-4-6-13(19)9-12/h4-6,9,15-16H,2-3,7-8,10-11H2,1H3
• InChIKey: WCAJNYVIIRKDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.267483
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4233825
• LogD (pH = 7.4): 2.4256241
• Log P: 2.4256527
• 摩尔折射率: 87.7639 cm^3
• 极化性: 34.11489 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.04
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 4