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

• ChemBase编号: 418794
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(C2c3c(c4c([nH]3)cccc4)CCN2Cc2cocc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1C1N(CCc2c1[nH]c1c2cccc1)Cc1cocc1
• InChI: InChI=1S/C24H22N4O/c1-27-21-9-5-4-8-20(21)26-24(27)23-22-18(17-6-2-3-7-19(17)25-22)10-12-28(23)14-16-11-13-29-15-16/h2-9,11,13,15,23,25H,10,12,14H2,1H3
• InChIKey: XJGRXOCNTUFVGC-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]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[2-(furan-3-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-(3-furylmethyl)-1-(1-methyl-1H-benzimidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.207998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1915474
• LogD (pH = 7.4): 4.3549933
• Log P: 4.357543
• 摩尔折射率: 113.4924 cm^3
• 极化性: 45.826263 Å^3
• 极化表面积: 49.99 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.01
• 极化表面积: 49.99 Å^2
• 可自由旋转的化学键: 3