2-(3-fluorophenoxymethyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 756807
• 分子式: C21H19FN2O4
• 平均质量: 382.3849632
• 单一同位素质量: 382.13288532
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C21H19FN2O4/c1-26-16-6-2-4-14(10-16)19-8-9-24(19)21(25)18-12-28-20(23-18)13-27-17-7-3-5-15(22)11-17/h2-7,10-12,19H,8-9,13H2,1H3
• InChIKey: SULIDVJUFVMPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(3-fluorophenoxy)methyl]-4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.896654
• LogD (pH = 7.4): 2.896654
• Log P: 2.896654
• 摩尔折射率: 99.5288 cm^3
• 极化性: 37.88401 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: 1.19
• LOG S: -3.0
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6