(5-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 653658
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N3O2/c1-12-4-2-5-15-17(12)20-18(19-15)16-6-3-9-21(16)10-13-7-8-14(11-22)23-13/h2,4-5,7-8,16,22H,3,6,9-11H2,1H3,(H,19,20)
• InChIKey: QYKORGWBTAQTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 11.907485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.86286086
• LogD (pH = 7.4): 2.2098362
• Log P: 2.3426135
• 摩尔折射率: 88.8626 cm^3
• 极化性: 35.327797 Å^3
• 极化表面积: 65.29 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.54
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 4