1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 393769
• 分子式: C22H17FN2OS
• 平均质量: 376.4465832
• 单一同位素质量: 376.10456239
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cscc1)C2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscc1
• InChI: InChI=1S/C22H17FN2OS/c23-16-7-5-14(6-8-16)21-20-18(17-3-1-2-4-19(17)24-20)9-11-25(21)22(26)15-10-12-27-13-15/h1-8,10,12-13,21,24H,9,11H2
• InChIKey: GGFWPAMVEUCSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluorophenyl)-2-(thiophene-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluorophenyl)-2-(3-thienylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180038
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.761747
• LogD (pH = 7.4): 4.761747
• Log P: 4.761747
• 摩尔折射率: 105.421 cm^3
• 极化性: 40.6447 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.48
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2