N-ethyl-15-methyl-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: 436013
• 分子式: C23H20F3N3O2S
• 平均质量: 459.4840096
• 单一同位素质量: 459.12283256
• SMILES: n12c(c(c(=O)cc2C)C(=O)NCC)CC(Sc2c1cc(C(F)(F)F)cc2)c1cnccc1
• Canonical SMILES: CCNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C23H20F3N3O2S/c1-3-28-22(31)21-17-11-20(14-5-4-8-27-12-14)32-19-7-6-15(23(24,25)26)10-16(19)29(17)13(2)9-18(21)30/h4-10,12,20H,3,11H2,1-2H3,(H,28,31)
• InChIKey: DDJYGCNIJNALLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-15-methyl-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-ethyl-15-methyl-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-ethyl-11-methyl-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: 13.582378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4865558
• LogD (pH = 7.4): 3.5591893
• Log P: 3.5602207
• 摩尔折射率: 121.6943 cm^3
• 极化性: 43.833134 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.71
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2