3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 364634
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)C/C=C/c1occc1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C/C=C/c1ccco1
• InChI: InChI=1S/C23H31N3O4/c1-17(2)8-10-24-23(28)22-19-9-12-25(11-4-6-18-7-5-15-30-18)13-14-26(19)21(27)16-20(22)29-3/h4-7,15-17H,8-14H2,1-3H3,(H,24,28)/b6-4+
• InChIKey: XWRBVUWNHDUZCN-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6811479
• LogD (pH = 7.4): 1.5291196
• Log P: 1.5640367
• Molar Refractivity: 120.0339 cm^3
• Polarizability: 44.71979 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.12
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6