1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 423485
• Molecular Formular: C23H22F2N4O2
• Molecular Mass: 424.4431864
• Monoisotopic Mass: 424.1710824
• SMILES: c12n(cc(n1)CN1C(=O)CCN(C(=O)/C=C/c3c(ccc(c3)F)F)CC1)cccc2C
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCN(C(=O)CC1)Cc1cn2c(n1)c(C)ccc2)F
• InChI: InChI=1S/C23H22F2N4O2/c1-16-3-2-9-29-15-19(26-23(16)29)14-28-12-11-27(10-8-22(28)31)21(30)7-4-17-13-18(24)5-6-20(17)25/h2-7,9,13,15H,8,10-12,14H2,1H3/b7-4+
• InChIKey: ORNNJNFMDHWCFZ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-4-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6499085
• LogD (pH = 7.4): 2.3271582
• Log P: 2.3514502
• Molar Refractivity: 114.5489 cm^3
• Polarizability: 42.114975 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.05
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4