2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole

• ChemBase编号: 479022
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O3/c1-2-5-14-7-4-9-21(14)18(22)16-11-24-17(20-16)12-23-15-8-3-6-13(19)10-15/h3-4,6-8,10-11,14H,2,5,9,12H2,1H3
• InChIKey: ZTUWUJFMNJUDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazole
• 别名: 2-[(3-fluorophenoxy)methyl]-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.121007
• LogD (pH = 7.4): 3.121007
• Log P: 3.121007
• 摩尔折射率: 87.7798 cm^3
• 极化性: 32.893436 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6