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

• ChemBase编号: 754398
• 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(C2c1cc(c(cc1)OC)C)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1ccc(c(c1)C)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C26H28N2O3/c1-17-14-18(8-11-24(17)30-3)26-25-22(21-6-4-5-7-23(21)27-25)12-13-28(26)15-19-9-10-20(31-19)16-29-2/h4-11,14,26-27H,12-13,15-16H2,1-3H3
• InChIKey: KJYUOMXDTHMWDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0495763
• LogD (pH = 7.4): 4.675521
• Log P: 4.6937823
• 摩尔折射率: 123.1096 cm^3
• 极化性: 48.339806 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: 4.95
• LOG S: -5.6
• 极化表面积: 50.63 Å^2
• 可自由旋转的化学键: 4