1-(cyclohexylmethyl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 435038
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC(O)CO)CC1CCCCC1
• Canonical SMILES: OCC(CNCc1cc2cc(OC)c(cc2n(c1=O)CC1CCCCC1)OC)O
• InChI: InChI=1S/C22H32N2O5/c1-28-20-9-16-8-17(11-23-12-18(26)14-25)22(27)24(19(16)10-21(20)29-2)13-15-6-4-3-5-7-15/h8-10,15,18,23,25-26H,3-7,11-14H2,1-2H3
• InChIKey: VPPBPLHEGZNQJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxyquinolin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-{[(2,3-dihydroxypropyl)amino]methyl}-6,7-dimethoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.004165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1705511
• LogD (pH = 7.4): 0.56188047
• Log P: 1.3801901
• Molar Refractivity: 111.8852 cm^3
• Polarizability: 43.4924 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.36
• LOG S: -2.66
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 7