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

• ChemBase ID: 436116
• Molecular Formular: C26H34N2O7
• Molecular Mass: 486.55736
• Monoisotopic Mass: 486.23660144
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCC1CCCCO1
• InChI: InChI=1S/C26H34N2O7/c1-32-26(31)25-22-8-9-27(17-19-5-4-7-20(15-19)34-14-12-29)10-11-28(22)24(30)16-23(25)35-18-21-6-2-3-13-33-21/h4-5,7,15-16,21,29H,2-3,6,8-14,17-18H2,1H3
• InChIKey: AYCJGDYHSBPFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-(oxan-2-ylmethoxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[3-(2-hydroxyethoxy)benzyl]-7-oxo-9-(tetrahydro-2H-pyran-2-ylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.69154984
• LogD (pH = 7.4): 0.92895013
• Log P: 1.2608347
• Molar Refractivity: 132.5636 cm^3
• Polarizability: 50.711193 Å^3
• Polar Surface Area: 97.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.08
• LOG S: -3.4
• Polar Surface Area: 99.46 Å^2
• Rotatable Bonds: 9