5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 524867
• 分子式: C18H14F2N2O3S
• 平均质量: 376.3771664
• 单一同位素质量: 376.06931976
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N2O3S/c19-13-4-3-11(8-14(13)20)24-10-12-9-15(21-25-12)18(23)22-6-5-16(22)17-2-1-7-26-17/h1-4,7-9,16H,5-6,10H2
• InChIKey: LWFNJWXJEWTJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-3-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(3,4-difluorophenoxy)methyl]-3-{[2-(2-thienyl)azetidin-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): 3.3793972
• LogD (pH = 7.4): 3.3793972
• Log P: 3.3793972
• 摩尔折射率: 91.455 cm^3
• 极化性: 33.857624 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: 1.22
• LOG S: -2.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5