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

• ChemBase编号: 388367
• 分子式: C21H19F3N4O2
• 平均质量: 416.3963696
• 单一同位素质量: 416.14601053
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19F3N4O2/c22-21(23,24)13-5-3-4-12(10-13)19-18-15(14-6-1-2-7-16(14)27-18)8-9-28(19)17(29)11-26-20(25)30/h1-7,10,19,27H,8-9,11H2,(H3,25,26,30)
• InChIKey: VASQEWRIIVKRKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565496
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4234483
• LogD (pH = 7.4): 2.4234483
• Log P: 2.4234483
• 摩尔折射率: 104.8822 cm^3
• 极化性: 39.994545 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 2.4
• LOG S: -4.56
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3