3-(2,6-difluorobenzoyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 459465
• Molecular Formular: C25H25F2N3O5
• Molecular Mass: 485.4799064
• Monoisotopic Mass: 485.17622736
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(F)cccc1F)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C25H25F2N3O5/c1-15(19-8-5-13-35-19)28(2)24(32)23-18-9-10-29(11-12-30(18)21(31)14-20(23)34-3)25(33)22-16(26)6-4-7-17(22)27/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: ZZASYHQSYVOKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorobenzoyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 3-(2,6-difluorobenzoyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 3-(2,6-difluorobenzoyl)-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3499244
• LogD (pH = 7.4): 1.3499267
• Log P: 1.3499267
• Molar Refractivity: 125.9831 cm^3
• Polarizability: 46.076603 Å^3
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -4.36
• Polar Surface Area: 84.99 Å^2
• Rotatable Bonds: 4