N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 339485
• Molecular Formular: C25H29N3O6
• Molecular Mass: 467.51426
• Monoisotopic Mass: 467.20563566
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OCCO)ccc1)OC)C(=O)NCc1occc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccco1)OC
• InChI: InChI=1S/C25H29N3O6/c1-32-22-15-23(30)28-10-9-27(17-18-4-2-5-19(14-18)34-13-11-29)8-7-21(28)24(22)25(31)26-16-20-6-3-12-33-20/h2-6,12,14-15,29H,7-11,13,16-17H2,1H3,(H,26,31)
• InChIKey: XWNYQJDGOPOSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{[3-(2-hydroxyethoxy)phenyl]methyl}-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: N-(2-furylmethyl)-3-[3-(2-hydroxyethoxy)benzyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387736
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5160378
• LogD (pH = 7.4): -0.0064885262
• Log P: 0.21990278
• Molar Refractivity: 128.6612 cm^3
• Polarizability: 48.435028 Å^3
• Polar Surface Area: 104.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.5
• LOG S: -3.16
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 8