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

• ChemBase编号: 682444
• 分子式: C25H25N3OS2
• 平均质量: 447.6155
• 单一同位素质量: 447.14390444
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H25N3OS2/c1-16(29)26-23-12-11-19(31-23)15-28-14-13-21-20-5-3-4-6-22(20)27-24(21)25(28)17-7-9-18(30-2)10-8-17/h3-12,25,27H,13-15H2,1-2H3,(H,26,29)
• InChIKey: IJIWCJZKLPDRLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.175687
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.9228334
• LogD (pH = 7.4): 5.414916
• Log P: 5.426812
• 摩尔折射率: 131.4414 cm^3
• 极化性: 51.24536 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.99
• LOG S: -6.36
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4