2-(4-chloro-2-methylphenoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 375063
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-15-9-19(22)5-6-20(15)26-14-21(25)23-8-7-17(12-23)10-16-3-2-4-18(11-16)13-24/h2-6,9,11,17,24H,7-8,10,12-14H2,1H3
• InChIKey: WNUIKJXDJDIPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [3-({1-[(4-chloro-2-methylphenoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.990117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6332266
• LogD (pH = 7.4): 3.6332266
• Log P: 3.6332266
• 摩尔折射率: 103.5919 cm^3
• 极化性: 40.048332 Å^3
• 极化表面积: 49.77 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: 3.51
• LOG S: -4.92
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6