N-cyclopropyl-15-methyl-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: 678430
• 分子式: C25H21F3N2O2S
• 平均质量: 470.5066496
• 单一同位素质量: 470.12758358
• SMILES: c12n(c3c(SC(C2)c2ccccc2)ccc(C(F)(F)F)c3)c(cc(=O)c1C(=O)NC1CC1)C
• Canonical SMILES: Cc1cc(=O)c(c2n1c1cc(ccc1SC(C2)c1ccccc1)C(F)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C25H21F3N2O2S/c1-14-11-20(31)23(24(32)29-17-8-9-17)19-13-22(15-5-3-2-4-6-15)33-21-10-7-16(25(26,27)28)12-18(21)30(14)19/h2-7,10-12,17,22H,8-9,13H2,1H3,(H,29,32)
• InChIKey: AZDSOKDLZNNCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-15-methyl-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-cyclopropyl-15-methyl-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-cyclopropyl-11-methyl-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

• Acid pKa: 13.655748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8866496
• LogD (pH = 7.4): 4.8866496
• Log P: 4.8866496
• 摩尔折射率: 126.3138 cm^3
• 极化性: 45.802635 Å^3
• 极化表面积: 49.41 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: 4.1
• LOG S: -7.77
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3