3-[1-(3-methoxy-5-methylthiophene-2-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 579340
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C15H16N2O2S/c1-10-6-13(19-2)14(20-10)15(18)17-8-12(9-17)11-4-3-5-16-7-11/h3-7,12H,8-9H2,1-2H3
• InChIKey: HOIWVHWUVMPESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methoxy-5-methylthiophene-2-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(3-methoxy-5-methylthiophene-2-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8715768
• LogD (pH = 7.4): 1.9549949
• Log P: 1.956199
• 摩尔折射率: 78.5901 cm^3
• 极化性: 29.614826 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -1.31
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3