3-(3-methoxyphenoxy)-1-(3-methylthiophene-2-carbonyl)azetidine

• ChemBase编号: 582843
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: N1(C(=O)c2c(ccs2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H17NO3S/c1-11-6-7-21-15(11)16(18)17-9-14(10-17)20-13-5-3-4-12(8-13)19-2/h3-8,14H,9-10H2,1-2H3
• InChIKey: TXDHZZPTBDAKIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0721614
• LogD (pH = 7.4): 3.0721614
• Log P: 3.0721614
• 摩尔折射率: 81.5775 cm^3
• 极化性: 31.194698 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.37
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4