5-(2-chloro-4-methoxyphenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole

• ChemBase编号: 382282
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C22H27ClN2O4/c1-27-17-7-8-21(19(23)11-17)28-14-18-12-20(24-29-18)22(26)25-10-9-16(13-25)15-5-3-2-4-6-15/h7-8,11-12,15-16H,2-6,9-10,13-14H2,1H3
• InChIKey: JUMIEAHLCFGSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-3-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]isoxazole

理论计算性质

Provided by Chembridge

• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -6.2

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3271484
• LogD (pH = 7.4): 4.3271484
• Log P: 4.3271484
• 摩尔折射率: 111.3841 cm^3
• 极化性: 42.679333 Å^3
• 极化表面积: 64.8 Å^2