(2E)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

• ChemBase ID: 421846
• Molecular Formular: C32H38N4O5
• Molecular Mass: 558.66792
• Monoisotopic Mass: 558.28422034
• SMILES: c1(c(CN(C(=O)/C=C/c2ccc(cc2)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cc2ccc(cc2nc1N1CCOCC1)OC)CCCN1CCCC1=O
• InChI: InChI=1S/C32H38N4O5/c1-39-27-10-6-24(7-11-27)8-13-31(38)36(16-4-15-34-14-3-5-30(34)37)23-26-21-25-9-12-28(40-2)22-29(25)33-32(26)35-17-19-41-20-18-35/h6-13,21-22H,3-5,14-20,23H2,1-2H3/b13-8+
• InChIKey: QROPZQGXDJWFKB-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-3-(4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• Synonyms: (2E)-N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-3-(4-methoxyphenyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8807116
• LogD (pH = 7.4): 3.348595
• Log P: 3.3597834
• Molar Refractivity: 160.0034 cm^3
• Polarizability: 61.80363 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.54
• LOG S: -4.76
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 9