2-[2-(furan-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 839768
• 分子式: C21H19N3O
• 平均质量: 329.39506
• 单一同位素质量: 329.15281224
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cocc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C21H19N3O/c1-2-6-18-16(5-1)17-8-11-24(13-15-9-12-25-14-15)21(20(17)23-18)19-7-3-4-10-22-19/h1-7,9-10,12,14,21,23H,8,11,13H2
• InChIKey: YENWASZMJDZILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(furan-3-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(furan-3-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-(3-furylmethyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.23757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5133693
• LogD (pH = 7.4): 3.6364233
• Log P: 3.6382418
• 摩尔折射率: 97.6791 cm^3
• 极化性: 38.809635 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.84
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 3