2-(2-chloro-4-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 338157
• 分子式: C18H14ClFN2O3S
• 平均质量: 392.8317632
• 单一同位素质量: 392.03976922
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C18H14ClFN2O3S/c19-12-8-11(20)3-4-15(12)24-10-17-21-13(9-25-17)18(23)22-6-5-14(22)16-2-1-7-26-16/h1-4,7-9,14H,5-6,10H2
• InChIKey: KOCJWGXJGUIRKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-{[2-(2-thienyl)azetidin-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): 3.5712512
• LogD (pH = 7.4): 3.5712512
• Log P: 3.5712512
• 摩尔折射率: 94.7603 cm^3
• 极化性: 36.040615 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: 1.08
• LOG S: -2.99
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5