methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 322154
• Molecular Formular: C25H26N2O5S2
• Molecular Mass: 498.61434
• Monoisotopic Mass: 498.12831394
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-9-26(22(28)13-17-3-5-19(33-2)6-4-17)10-11-27(20)23(29)14-21(24)32-15-18-8-12-34-16-18/h3-6,8,12,14,16H,7,9-11,13,15H2,1-2H3
• InChIKey: BGQGJJPSLJNXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-{[4-(methylthio)phenyl]acetyl}-7-oxo-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7153435
• LogD (pH = 7.4): 2.7153435
• Log P: 2.7153435
• Molar Refractivity: 135.8102 cm^3
• Polarizability: 51.205666 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -5.57
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6