2-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 531747
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C20H23NO3S/c1-2-15-5-3-4-6-19(15)24-17-13-21(14-17)20(23)16-7-9-18(10-8-16)25-12-11-22/h3-10,17,22H,2,11-14H2,1H3
• InChIKey: ZIQJWZOHHHRBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4399498
• LogD (pH = 7.4): 3.4399498
• Log P: 3.4399498
• 摩尔折射率: 102.0798 cm^3
• 极化性: 39.178204 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7