2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 680934
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-13-18-5-3-4-16(11-18)10-17-8-9-25(12-17)22(27)15-28-14-21-23-19-6-1-2-7-20(19)24-21/h1-7,11,17,26H,8-10,12-15H2,(H,23,24)
• InChIKey: BSZNZDFSKPAXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [3-({1-[(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 11.186029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.83707
• LogD (pH = 7.4): 1.9075859
• Log P: 1.9086332
• 摩尔折射率: 107.0873 cm^3
• 极化性: 42.59635 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7