12-(azepane-1-carbonyl)-5-chloro-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase ID: 768686
• Molecular Formular: C25H25ClN2O2S2
• Molecular Mass: 485.0612
• Monoisotopic Mass: 484.10459773
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sccc2)cc(cc1)Cl)C(=O)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)SC(Cc1n2c(C)cc(=O)c1C(=O)N1CCCCCC1)c1cccs1
• InChI: InChI=1S/C25H25ClN2O2S2/c1-16-13-20(29)24(25(30)27-10-4-2-3-5-11-27)19-15-23(21-7-6-12-31-21)32-22-14-17(26)8-9-18(22)28(16)19/h6-9,12-14,23H,2-5,10-11,15H2,1H3
• InChIKey: FSNASCJFBDQOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(azepane-1-carbonyl)-5-chloro-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC Traditional name: 12-(azepane-1-carbonyl)-5-chloro-15-methyl-9-(thiophen-2-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• Synonyms: 8-(1-azepanylcarbonyl)-3-chloro-11-methyl-6-(2-thienyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.578772
• LogD (pH = 7.4): 5.5787735
• Log P: 5.5787735
• Molar Refractivity: 136.5403 cm^3
• Polarizability: 50.853825 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.91
• LOG S: -6.01
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 2