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

• ChemBase编号: 504843
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1cccc(c1)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C25H26N2O3/c1-28-16-20-11-10-19(30-20)15-27-13-12-22-21-8-3-4-9-23(21)26-24(22)25(27)17-6-5-7-18(14-17)29-2/h3-11,14,25-26H,12-13,15-16H2,1-2H3
• InChIKey: RQERAKGWSZMDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6290781
• LogD (pH = 7.4): 4.166581
• Log P: 4.180361
• 摩尔折射率: 118.0684 cm^3
• 极化性: 46.57267 Å^3
• 极化表面积: 50.63 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: 4.45
• LOG S: -4.88
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 4