{4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}methanol

• ChemBase编号: 495787
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21NO3/c1-13-4-3-5-14(2)18(13)23-17-10-20(11-17)19(22)16-8-6-15(12-21)7-9-16/h3-9,17,21H,10-12H2,1-2H3
• InChIKey: DNZPLCUMTAIRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]phenyl}methanol
• 别名: (4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0630229
• LogD (pH = 7.4): 3.063023
• Log P: 3.063023
• 摩尔折射率: 90.0815 cm^3
• 极化性: 34.210335 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: 1.46
• LOG S: -2.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4