2-chloro-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenol

• ChemBase编号: 751857
• 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)Oc1c(cccc1C)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C18H18ClNO3/c1-11-4-3-5-12(2)17(11)23-14-9-20(10-14)18(22)13-6-7-16(21)15(19)8-13/h3-8,14,21H,9-10H2,1-2H3
• InChIKey: NOEXKXMIOGNHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenol
• IUPAC传统名: 2-chloro-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenol
• 别名: 2-chloro-4-{[3-(2,6-dimethylphenoxy)-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): 4.11589
• LogD (pH = 7.4): 3.5594792
• Log P: 4.130852
• 摩尔折射率: 90.0513 cm^3
• 极化性: 34.264458 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.63
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3