2-chloro-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]phenol

• ChemBase编号: 753293
• 分子式: C18H18ClNO3
• 平均质量: 331.79342
• 单一同位素质量: 331.09752112
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H18ClNO3/c1-2-12-4-3-5-14(8-12)23-15-10-20(11-15)18(22)13-6-7-17(21)16(19)9-13/h3-9,15,21H,2,10-11H2,1H3
• InChIKey: VICGMNWBDQNJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]phenol
• IUPAC传统名: 2-chloro-4-[3-(3-ethylphenoxy)azetidine-1-carbonyl]phenol
• 别名: 2-chloro-4-{[3-(3-ethylphenoxy)-1-azetidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 6.9518743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.047037
• LogD (pH = 7.4): 3.4906266
• Log P: 4.0619993
• 摩尔折射率: 89.6111 cm^3
• 极化性: 34.33739 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.1
• LOG S: -3.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4