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

• ChemBase编号: 465607
• 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(C2c1cc(c(cc1)OC)C)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1C)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C26H27N3O2S/c1-16-14-18(8-10-23(16)31-3)26-25-21(20-6-4-5-7-22(20)28-25)12-13-29(26)15-19-9-11-24(32-19)27-17(2)30/h4-11,14,26,28H,12-13,15H2,1-3H3,(H,27,30)
• InChIKey: SRTODILPHVNQEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.455007
• LogD (pH = 7.4): 5.132891
• Log P: 5.1543455
• 摩尔折射率: 130.1869 cm^3
• 极化性: 50.631245 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.14
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4