2-(5-acetylthiophen-3-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 751310
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: N1(C(=O)Cc2cc(sc2)C(=O)C)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO3S/c1-12-5-4-6-13(2)19(12)23-16-9-20(10-16)18(22)8-15-7-17(14(3)21)24-11-15/h4-7,11,16H,8-10H2,1-3H3
• InChIKey: FZVLNAQXEYZCEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]ethanone
• 别名: 1-(4-{2-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2810671
• LogD (pH = 7.4): 3.2810671
• Log P: 3.2810671
• 摩尔折射率: 94.6097 cm^3
• 极化性: 36.2282 Å^3
• 极化表面积: 46.61 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: 2.68
• LOG S: -3.99
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5