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

• ChemBase编号: 626971
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N2O2/c1-14(2)11-20-21-18(17-5-3-4-6-19(17)22-21)9-10-23(20)12-15-7-8-16(13-24)25-15/h3-8,14,20,22,24H,9-13H2,1-2H3
• InChIKey: MWIBYGLUVKLSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.725026
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9933537
• LogD (pH = 7.4): 3.4109182
• Log P: 3.5813506
• 摩尔折射率: 100.6636 cm^3
• 极化性: 39.9211 Å^3
• 极化表面积: 52.4 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: 3
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.01
• 极化表面积: 52.4 Å^2
• 可自由旋转的化学键: 4