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

• ChemBase编号: 439535
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1CC(C1)Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H21ClN2O3/c1-21(9-10-23)16-7-5-14(6-8-16)19(24)22-12-18(13-22)25-17-4-2-3-15(20)11-17/h2-8,11,18,23H,9-10,12-13H2,1H3
• InChIKey: UQRRZHJKIOTOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]phenyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({4-[3-(3-chlorophenoxy)azetidine-1-carbonyl]phenyl}(methyl)amino)ethanol
• 别名: 2-[(4-{[3-(3-chlorophenoxy)azetidin-1-yl]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): 2.825424
• LogD (pH = 7.4): 2.8255153
• Log P: 2.8255165
• 摩尔折射率: 98.7089 cm^3
• 极化性: 37.39533 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6