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

• ChemBase编号: 478522
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1ccccc1OCC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H28N2O3/c1-3-30-24-11-7-5-9-22(24)26-25-21(20-8-4-6-10-23(20)27-25)14-15-28(26)16-18-12-13-19(31-18)17-29-2/h4-13,26-27H,3,14-17H2,1-2H3
• InChIKey: LGWPJEVNANKIIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.269491
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1024194
• LogD (pH = 7.4): 4.527854
• Log P: 4.5371685
• 摩尔折射率: 122.817 cm^3
• 极化性: 48.41829 Å^3
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.52
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 4