N-(2-oxo-2-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)acetamide

• ChemBase编号: 398348
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20F3N3O2/c1-13(29)26-12-19(30)28-10-9-17-16-7-2-3-8-18(16)27-20(17)21(28)14-5-4-6-15(11-14)22(23,24)25/h2-8,11,21,27H,9-10,12H2,1H3,(H,26,29)
• InChIKey: HPGCMBTVGJRQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-oxo-2-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)acetamide
• 别名: N-(2-oxo-2-{1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.73949
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7569938
• LogD (pH = 7.4): 2.7569764
• Log P: 2.756994
• 摩尔折射率: 106.2055 cm^3
• 极化性: 40.665165 Å^3
• 极化表面积: 65.2 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: 2.79
• LOG S: -5.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3