1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 518861
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20N2O2S/c1-3-13-6-4-5-7-16(13)21-15-9-19(10-15)17(20)8-14-11-22-12(2)18-14/h4-7,11,15H,3,8-10H2,1-2H3
• InChIKey: GJYYGXHWOGQMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 4-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.908036
• LogD (pH = 7.4): 2.9093761
• Log P: 2.9093933
• 摩尔折射率: 86.1539 cm^3
• 极化性: 33.43436 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5