2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-6-methylpyridine

• ChemBase编号: 597153
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O2/c1-16-6-5-9-22(25-16)24-23-20(19-7-3-4-8-21(19)26-23)12-13-27(24)14-17-10-11-18(29-17)15-28-2/h3-11,24,26H,12-15H2,1-2H3
• InChIKey: TWHLDQXHRGUDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-6-methylpyridine
• IUPAC传统名: 2-(2-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)-6-methylpyridine
• 别名: 2-{[5-(methoxymethyl)-2-furyl]methyl}-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3417618
• LogD (pH = 7.4): 3.483252
• Log P: 3.485391
• 摩尔折射率: 113.5927 cm^3
• 极化性: 44.923473 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.2
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4