3-[(3,5-difluorophenyl)methyl]-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: 341686
• Molecular Formular: C25H27F2N3O4
• Molecular Mass: 471.4963864
• Monoisotopic Mass: 471.1969628
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1cc(cc(c1)F)F)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H27F2N3O4/c1-16(21-5-4-10-34-21)28(2)25(32)24-20-6-7-29(15-17-11-18(26)13-19(27)12-17)8-9-30(20)23(31)14-22(24)33-3/h4-5,10-14,16H,6-9,15H2,1-3H3
• InChIKey: CVJGHWCTBWDJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-(3,5-difluorobenzyl)-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): 1.0991197
• LogD (pH = 7.4): 1.9573932
• Log P: 1.9933311
• Molar Refractivity: 125.654 cm^3
• Polarizability: 46.51264 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -3.7
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 5