methyl 3-(1H-indole-6-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 741896
• Molecular Formular: C26H30N4O6
• Molecular Mass: 494.5396
• Monoisotopic Mass: 494.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H30N4O6/c1-34-26(33)24-21-5-7-29(25(32)19-3-2-18-4-6-27-20(18)16-19)8-9-30(21)23(31)17-22(24)36-15-12-28-10-13-35-14-11-28/h2-4,6,16-17,27H,5,7-15H2,1H3
• InChIKey: YDNIWHLNJZAZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indole-6-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1H-indole-6-carbonyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1H-indol-6-ylcarbonyl)-9-[2-(4-morpholinyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67153585
• LogD (pH = 7.4): 0.43074885
• Log P: 0.50095195
• Molar Refractivity: 135.4616 cm^3
• Polarizability: 51.91079 Å^3
• Polar Surface Area: 104.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.41
• LOG S: -3.63
• Polar Surface Area: 106.1 Å^2
• Rotatable Bonds: 6