methyl 3-(2,3-dimethylbenzoyl)-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: 329382
• Molecular Formular: C26H33N3O6
• Molecular Mass: 483.55672
• Monoisotopic Mass: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(c(ccc1)C)C)CC2)OCCN1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCOCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C26H33N3O6/c1-18-5-4-6-20(19(18)2)25(31)28-8-7-21-24(26(32)33-3)22(17-23(30)29(21)10-9-28)35-16-13-27-11-14-34-15-12-27/h4-6,17H,7-16H2,1-3H3
• InChIKey: ABBGMQZVQSSOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dimethylbenzoyl)-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-(2,3-dimethylbenzoyl)-9-[2-(morpholin-4-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(2,3-dimethylbenzoyl)-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

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.25654486
• LogD (pH = 7.4): 1.3588296
• Log P: 1.4290328
• Molar Refractivity: 134.4575 cm^3
• Polarizability: 50.25734 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.07
• LOG S: -2.65
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 6