methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 505402
• Molecular Formular: C21H27N5O5S
• Molecular Mass: 461.53458
• Monoisotopic Mass: 461.17328999
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nsnc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1nsnc1
• InChI: InChI=1S/C21H27N5O5S/c1-30-21(29)19-16-5-8-25(20(28)15-14-22-32-23-15)9-10-26(16)18(27)13-17(19)31-12-11-24-6-3-2-4-7-24/h13-14H,2-12H2,1H3
• InChIKey: FKONQSYPNSDPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(1,2,5-thiadiazole-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(1,2,5-thiadiazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.8692508
• LogD (pH = 7.4): -1.2062482
• Log P: 0.23935851
• Molar Refractivity: 121.8468 cm^3
• Polarizability: 44.94494 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.47
• LOG S: -1.77
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 6