1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-cyclohexylpiperazine

• ChemBase编号: 503377
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H28ClN3O4/c1-28-21-13-16(23)7-8-20(21)29-15-18-14-19(24-30-18)22(27)26-11-9-25(10-12-26)17-5-3-2-4-6-17/h7-8,13-14,17H,2-6,9-12,15H2,1H3
• InChIKey: JFOPDDVTKBFGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-cyclohexylpiperazine
• IUPAC传统名: 1-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-cyclohexylpiperazine
• 别名: 1-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-cyclohexylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3942146
• LogD (pH = 7.4): 3.1069472
• Log P: 3.6012006
• 摩尔折射率: 115.2854 cm^3
• 极化性: 44.18496 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -3.96
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5