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

• ChemBase编号: 849308
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CC(C1)Oc1ccccc1CC)C
• InChI: InChI=1S/C21H26N2O3/c1-3-16-6-4-5-7-20(16)26-19-14-23(15-19)21(25)17-8-10-18(11-9-17)22(2)12-13-24/h4-11,19,24H,3,12-15H2,1-2H3
• InChIKey: ZGTCVJNQCDQZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1793692
• LogD (pH = 7.4): 3.1794608
• Log P: 3.179462
• 摩尔折射率: 103.5463 cm^3
• 极化性: 39.114254 Å^3
• 极化表面积: 53.01 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: 2.37
• LOG S: -3.81
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7