2-methoxy-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one

• ChemBase编号: 347693
• 分子式: C21H19F3N2O2
• 平均质量: 388.3829696
• 单一同位素质量: 388.13986252
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19F3N2O2/c1-28-12-18(27)26-10-9-16-15-7-2-3-8-17(15)25-19(16)20(26)13-5-4-6-14(11-13)21(22,23)24/h2-8,11,20,25H,9-10,12H2,1H3
• InChIKey: GTLCHVPYCNUWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethanone
• 别名: 2-(methoxyacetyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1802635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6881557
• LogD (pH = 7.4): 3.6881557
• Log P: 3.6881557
• 摩尔折射率: 99.8554 cm^3
• 极化性: 38.288956 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 3.5
• LOG S: -5.02
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4