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

• ChemBase编号: 744451
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: C1(C(=O)N2CC(OC)CCC2)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)C1ON=C(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-22-15-6-3-7-20(11-15)17(21)16-10-14(19-23-16)9-12-4-2-5-13(18)8-12/h2,4-5,8,15-16H,3,6-7,9-11H2,1H3
• InChIKey: GDJZRLZEPOAGFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.359469
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.616677
• LogD (pH = 7.4): 2.6193504
• Log P: 2.6193848
• 摩尔折射率: 87.866 cm^3
• 极化性: 34.34793 Å^3
• 极化表面积: 51.13 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: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.26
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 3