3-[2-(3,5-difluorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 320227
• Molecular Formular: C25H25F2N3O5
• Molecular Mass: 485.4799064
• Monoisotopic Mass: 485.17622736
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc(cc(c1)F)F)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H25F2N3O5/c1-15(20-4-3-9-35-20)28-25(33)24-19-5-6-29(7-8-30(19)23(32)14-21(24)34-2)22(31)12-16-10-17(26)13-18(27)11-16/h3-4,9-11,13-15H,5-8,12H2,1-2H3,(H,28,33)
• InChIKey: UUBADXSZJIXUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,5-difluorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-[2-(3,5-difluorophenyl)acetyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-[(3,5-difluorophenyl)acetyl]-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.106415
• LogD (pH = 7.4): 1.1064146
• Log P: 1.106416
• Molar Refractivity: 125.1378 cm^3
• Polarizability: 46.276367 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -5.46
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5