(5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 459573
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(c(cc1)F)OC)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1ccc(c(c1)OC)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23FN2O3/c1-29-22-12-15(6-9-20(22)25)24-23-19(18-4-2-3-5-21(18)26-23)10-11-27(24)13-16-7-8-17(14-28)30-16/h2-9,12,24,26,28H,10-11,13-14H2,1H3
• InChIKey: HWDLNRXDAUOHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(4-fluoro-3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(4-fluoro-3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4473636
• LogD (pH = 7.4): 3.6760795
• Log P: 3.6799362
• 摩尔折射率: 113.5336 cm^3
• 极化性: 44.277504 Å^3
• 极化表面积: 61.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.79
• 极化表面积: 61.63 Å^2
• 可自由旋转的化学键: 4