N-(5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 477208
• 分子式: C24H22FN3OS
• 平均质量: 419.5143832
• 单一同位素质量: 419.14676156
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(F)cccc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H22FN3OS/c1-15(29)26-22-11-10-16(30-22)14-28-13-12-18-17-6-3-5-9-21(17)27-23(18)24(28)19-7-2-4-8-20(19)25/h2-11,24,27H,12-14H2,1H3,(H,26,29)
• InChIKey: MNWUEJXDELAPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[1-(2-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6406045
• LogD (pH = 7.4): 4.9358015
• Log P: 4.941297
• 摩尔折射率: 118.8989 cm^3
• 极化性: 45.98168 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.57
• LOG S: -5.78
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4