(5-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 403237
• 分子式: C23H20ClFN2O2
• 平均质量: 410.8685032
• 单一同位素质量: 410.11973379
• SMILES: c12C(N(Cc3oc(cc3)CO)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20ClFN2O2/c24-18-5-3-6-19(25)21(18)23-22-17(16-4-1-2-7-20(16)26-22)10-11-27(23)12-14-8-9-15(13-28)29-14/h1-9,23,26,28H,10-13H2
• InChIKey: NWYDHNRJNGMUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.7247505
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3740044
• LogD (pH = 7.4): 4.4407315
• Log P: 4.4416523
• 摩尔折射率: 111.8752 cm^3
• 极化性: 43.633263 Å^3
• 极化表面积: 52.4 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: 3
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.03
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4