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

• ChemBase编号: 332383
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C1(C(=O)N2CC(COC)CCC2)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O3/c1-23-12-13-5-4-8-21(11-13)18(22)17-10-15(20-24-17)9-14-6-2-3-7-16(14)19/h2-3,6-7,13,17H,4-5,8-12H2,1H3
• InChIKey: KORLKELESKQOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(methoxymethyl)piperidine
• 别名: 1-{[3-(2-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.37795
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6610262
• LogD (pH = 7.4): 2.6641
• Log P: 2.6641393
• 摩尔折射率: 92.806 cm^3
• 极化性: 36.18485 Å^3
• 极化表面积: 51.13 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.56
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 4