3-(2,6-dimethylphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine

• ChemBase编号: 653625
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H21NO3S/c1-12-5-4-6-13(2)17(12)22-15-9-19(10-15)18(20)16-8-7-14(21-16)11-23-3/h4-8,15H,9-11H2,1-3H3
• InChIKey: GTLPWXGGQIIQTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azetidine
• 别名: 3-(2,6-dimethylphenoxy)-1-{5-[(methylthio)methyl]-2-furoyl}azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5257418
• LogD (pH = 7.4): 3.5257418
• Log P: 3.5257418
• 摩尔折射率: 93.1835 cm^3
• 极化性: 35.37716 Å^3
• 极化表面积: 42.68 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: 2.96
• LOG S: -4.14
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5