1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 385648
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H23FN2O3/c1-16-3-8-21(13-17(16)2)29-15-22-14-23(26-30-22)24(28)27-11-9-19(10-12-27)18-4-6-20(25)7-5-18/h3-9,13-14H,10-12,15H2,1-2H3
• InChIKey: QCFOGDRHSLYPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
• 别名: 1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.838232
• LogD (pH = 7.4): 4.838232
• Log P: 4.838232
• 摩尔折射率: 114.7335 cm^3
• 极化性: 42.361614 Å^3
• 极化表面积: 55.57 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: 4.38
• LOG S: -6.71
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5