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

• ChemBase编号: 441917
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H28N2O2/c1-15(2)12-21-22-19(18-6-4-5-7-20(18)23-22)10-11-24(21)13-16-8-9-17(26-16)14-25-3/h4-9,15,21,23H,10-14H2,1-3H3
• InChIKey: BPMSQKCYNZZCDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.374516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.636857
• LogD (pH = 7.4): 4.054172
• Log P: 4.224477
• 摩尔折射率: 105.4148 cm^3
• 极化性: 41.84203 Å^3
• 极化表面积: 41.4 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: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -4.54
• 极化表面积: 41.4 Å^2
• 可自由旋转的化学键: 4