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

• ChemBase编号: 657926
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O/c1-3-17-11-12-18(28-17)15-27-14-13-20-19-8-4-5-9-21(19)26-23(20)24(27)22-10-6-7-16(2)25-22/h4-12,24,26H,3,13-15H2,1-2H3
• InChIKey: AWUVDUXLGATYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-ethylfuran-2-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(5-ethylfuran-2-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-[(5-ethyl-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: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.204397
• LogD (pH = 7.4): 4.408363
• Log P: 4.411697
• 摩尔折射率: 111.8218 cm^3
• 极化性: 44.190704 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.97
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3