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

• ChemBase编号: 316628
• 分子式: C23H25ClN2O4
• 平均质量: 428.9086
• 单一同位素质量: 428.15028497
• SMILES: C1(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O4/c1-28-21-4-2-3-16(14-21)13-18-15-22(30-25-18)23(27)26-11-9-20(10-12-26)29-19-7-5-17(24)6-8-19/h2-8,14,20,22H,9-13,15H2,1H3
• InChIKey: YLKKTWDHNZVGDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.379404
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6920078
• LogD (pH = 7.4): 3.6952937
• Log P: 3.6953356
• 摩尔折射率: 114.0587 cm^3
• 极化性: 44.58099 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.03
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5