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

• ChemBase编号: 725481
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C22H28N2O4/c1-26-18-7-9-19(10-8-18)27-15-21-23-20(14-28-21)22(25)24-12-11-17(13-24)16-5-3-2-4-6-16/h7-10,14,16-17H,2-6,11-13,15H2,1H3
• InChIKey: NCTCMTGYPIZUEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4536152
• LogD (pH = 7.4): 3.4536152
• Log P: 3.4536152
• 摩尔折射率: 105.2962 cm^3
• 极化性: 40.750217 Å^3
• 极化表面积: 64.8 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: 3.64
• LOG S: -4.69
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5