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

• ChemBase编号: 565407
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C26H27N3O2S/c1-3-31-19-10-8-18(9-11-19)26-25-22(21-6-4-5-7-23(21)28-25)14-15-29(26)16-20-12-13-24(32-20)27-17(2)30/h4-13,26,28H,3,14-16H2,1-2H3,(H,27,30)
• InChIKey: DLNXCOSYMBRHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.395775
• LogD (pH = 7.4): 4.9815526
• Log P: 4.9977317
• 摩尔折射率: 129.8943 cm^3
• 极化性: 50.70886 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.87
• LOG S: -6.05
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4