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

• ChemBase编号: 406852
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(C(=O)C2CN(C(=O)C3ON=C(C3)Cc3cc(Cl)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H23ClN4O3/c1-25-9-7-23-20(25)19(27)15-5-3-8-26(13-15)21(28)18-12-17(24-29-18)11-14-4-2-6-16(22)10-14/h2,4,6-7,9-10,15,18H,3,5,8,11-13H2,1H3
• InChIKey: UPDMWDNAPQRAFT-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-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[3-(3-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.204445
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6493604
• LogD (pH = 7.4): 2.6665797
• Log P: 2.6668038
• 摩尔折射率: 108.985 cm^3
• 极化性: 41.904778 Å^3
• 极化表面积: 76.79 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.49
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 5