4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole

• ChemBase编号: 667528
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(C(=O)N2C(CCC2)CCCC)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: CCCCC1CCCN1C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-2-3-6-13-7-5-10-23(13)19(24)15-11-26-17(22-15)12-25-16-9-4-8-14(20)18(16)21/h4,8-9,11,13H,2-3,5-7,10,12H2,1H3
• InChIKey: KPNDASACZWXXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole
• IUPAC传统名: 4-(2-butylpyrrolidine-1-carbonyl)-2-(2,3-difluorophenoxymethyl)-1,3-oxazole
• 别名: 4-[(2-butylpyrrolidin-1-yl)carbonyl]-2-[(2,3-difluorophenoxy)methyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7583842
• LogD (pH = 7.4): 3.7583842
• Log P: 3.7583842
• 摩尔折射率: 91.7886 cm^3
• 极化性: 34.720627 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7