[3-({1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 740181
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)CC1=Cc2c(OC1)ccc(c2)OC
• InChI: InChI=1S/C23H27NO3/c1-26-22-5-6-23-21(12-22)11-20(16-27-23)14-24-8-7-18(13-24)9-17-3-2-4-19(10-17)15-25/h2-6,10-12,18,25H,7-9,13-16H2,1H3
• InChIKey: RPGVIRSRXDZIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[(6-methoxy-2H-chromen-3-yl)methyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06641144
• LogD (pH = 7.4): 1.6552651
• Log P: 3.272176
• 摩尔折射率: 109.1656 cm^3
• 极化性: 41.980766 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.32
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6