3-(2-methylphenoxy)-1-(5-methylthiophene-2-carbonyl)azetidine

• ChemBase编号: 545983
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: N1(C(=O)c2sc(cc2)C)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C16H17NO2S/c1-11-5-3-4-6-14(11)19-13-9-17(10-13)16(18)15-8-7-12(2)20-15/h3-8,13H,9-10H2,1-2H3
• InChIKey: VILCEHGUQUYWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxy)-1-(5-methylthiophene-2-carbonyl)azetidine
• IUPAC传统名: 3-(2-methylphenoxy)-1-(5-methylthiophene-2-carbonyl)azetidine
• 别名: 3-(2-methylphenoxy)-1-[(5-methyl-2-thienyl)carbonyl]azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8756936
• LogD (pH = 7.4): 3.8756936
• Log P: 3.8756936
• 摩尔折射率: 80.1706 cm^3
• 极化性: 30.42688 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3