5-(3,4-difluorophenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazole

• ChemBase编号: 859215
• 分子式: C18H18F2N2O3
• 平均质量: 348.3439264
• 单一同位素质量: 348.12854889
• SMILES: c1(C(=O)N2C(C=CC2)C(C)C)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: CC(C1C=CCN1C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H18F2N2O3/c1-11(2)17-4-3-7-22(17)18(23)16-9-13(25-21-16)10-24-12-5-6-14(19)15(20)8-12/h3-6,8-9,11,17H,7,10H2,1-2H3
• InChIKey: GKAKLPXAXFAMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-3-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-3-(2-isopropyl-2,5-dihydropyrrole-1-carbonyl)-1,2-oxazole
• 别名: 5-[(3,4-difluorophenoxy)methyl]-3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4536018
• LogD (pH = 7.4): 3.4536018
• Log P: 3.4536018
• 摩尔折射率: 89.1499 cm^3
• 极化性: 32.65147 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5