N,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-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: 532961
• 分子式: C25H24F3N3O2S
• 平均质量: 487.5371696
• 单一同位素质量: 487.15413268
• SMILES: c1(c2n(c3c(SC(C2)c2ncccc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1ccccn1)C)CC
• InChI: InChI=1S/C25H24F3N3O2S/c1-4-30(5-2)24(33)23-19-14-22(17-8-6-7-11-29-17)34-21-10-9-16(25(26,27)28)13-18(21)31(19)15(3)12-20(23)32/h6-13,22H,4-5,14H2,1-3H3
• InChIKey: PDRGJVRTMAPNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-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,N-diethyl-15-methyl-13-oxo-9-(pyridin-2-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,N-diethyl-11-methyl-9-oxo-6-(2-pyridinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.251668
• LogD (pH = 7.4): 4.2703443
• Log P: 4.270588
• 摩尔折射率: 130.9417 cm^3
• 极化性: 47.48868 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.81
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2