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

• ChemBase编号: 411434
• 分子式: C25H25N3OS
• 平均质量: 415.5505
• 单一同位素质量: 415.17183344
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H25N3OS/c1-16-7-3-4-8-19(16)25-24-21(20-9-5-6-10-22(20)27-24)13-14-28(25)15-18-11-12-23(30-18)26-17(2)29/h3-12,25,27H,13-15H2,1-2H3,(H,26,29)
• InChIKey: MABRRTIPWWIZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175696
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2106576
• LogD (pH = 7.4): 5.2524104
• Log P: 5.3120165
• 摩尔折射率: 123.7237 cm^3
• 极化性: 48.13402 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.88
• LOG S: -5.89
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4