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

• ChemBase编号: 846517
• 分子式: C24H21F3N2O2S
• 平均质量: 458.4959496
• 单一同位素质量: 458.12758358
• SMILES: c1(c2n(c3c(SC(C2)c2ccccc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1ccccc1)C)C
• InChI: InChI=1S/C24H21F3N2O2S/c1-14-11-19(30)22(23(31)28(2)3)18-13-21(15-7-5-4-6-8-15)32-20-10-9-16(24(25,26)27)12-17(20)29(14)18/h4-12,21H,13H2,1-3H3
• InChIKey: NLTXWIQEALOGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,15-trimethyl-13-oxo-9-phenyl-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,N,15-trimethyl-13-oxo-9-phenyl-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,N,11-trimethyl-9-oxo-6-phenyl-2-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.644761
• LogD (pH = 7.4): 4.644761
• Log P: 4.644761
• 摩尔折射率: 123.9993 cm^3
• 极化性: 44.686367 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -6.34
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2