1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 325904
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C21H26ClN3O3/c1-14-9-17(10-15(2)20(14)22)27-13-18-11-19(23-28-18)21(26)25-7-5-24(6-8-25)12-16-3-4-16/h9-11,16H,3-8,12-13H2,1-2H3
• InChIKey: AIKVCMYVNVHGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(cyclopropylmethyl)piperazine
• 别名: 1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0268042
• LogD (pH = 7.4): 3.538825
• Log P: 3.7670212
• 摩尔折射率: 109.8324 cm^3
• 极化性: 41.489628 Å^3
• 极化表面积: 58.81 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: 4.22
• LOG S: -4.27
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6