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

• ChemBase编号: 661789
• 分子式: C17H19NO2S
• 平均质量: 301.40326
• 单一同位素质量: 301.11364985
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C17H19NO2S/c1-3-15-8-13(11-21-15)17(19)18-9-14(10-18)20-16-7-5-4-6-12(16)2/h4-8,11,14H,3,9-10H2,1-2H3
• InChIKey: LRDZRHALEWFWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.187823
• LogD (pH = 7.4): 4.187823
• Log P: 4.187823
• 摩尔折射率: 84.9105 cm^3
• 极化性: 32.260056 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.21
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4