2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 639916
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)C(CCSC)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CSCCC(C(=O)N1CC(C1)Oc1ccccc1OC)O
• InChI: InChI=1S/C15H21NO4S/c1-19-13-5-3-4-6-14(13)20-11-9-16(10-11)15(18)12(17)7-8-21-2/h3-6,11-12,17H,7-10H2,1-2H3
• InChIKey: BKPOGFIQGZUWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(2-methoxyphenoxy)azetidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[3-(2-methoxyphenoxy)-1-azetidinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.143248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1946288
• LogD (pH = 7.4): 1.1946281
• Log P: 1.1946288
• 摩尔折射率: 82.2607 cm^3
• 极化性: 32.44032 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.7
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7