N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 326318
• 分子式: C22H18F3N3O2S
• 平均质量: 445.4574296
• 单一同位素质量: 445.10718249
• SMILES: n12c(c(c(=O)cc2C)C(=O)NC)CC(Sc2c1cc(C(F)(F)F)cc2)c1cnccc1
• Canonical SMILES: CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C22H18F3N3O2S/c1-12-8-17(29)20(21(30)26-2)16-10-19(13-4-3-7-27-11-13)31-18-6-5-14(22(23,24)25)9-15(18)28(12)16/h3-9,11,19H,10H2,1-2H3,(H,26,30)
• InChIKey: MDYIYBGYENDLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: N,15-dimethyl-13-oxo-9-(pyridin-3-yl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N,11-dimethyl-9-oxo-6-(3-pyridinyl)-2-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.62926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1297479
• LogD (pH = 7.4): 3.2023814
• Log P: 3.2034128
• 摩尔折射率: 116.9457 cm^3
• 极化性: 42.00792 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.19
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2