3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 655370
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCCCn1cncc1)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCCCn2cncc2)cc2c1cc(OC)cc2
• InChI: InChI=1S/C20H22N4O2/c1-3-9-24-19-13-18(26-2)6-5-16(19)12-17(20(24)25)14-21-7-4-10-23-11-8-22-15-23/h1,5-6,8,11-13,15,21H,4,7,9-10,14H2,2H3
• InChIKey: VWQOPJNBYVCGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[3-(imidazol-1-yl)propyl]amino}methyl)-7-methoxy-1-(prop-2-yn-1-yl)quinolin-2-one
• Synonyms: 3-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-7-methoxy-1-(2-propyn-1-yl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6660507
• LogD (pH = 7.4): -0.78964424
• Log P: 0.93898475
• Molar Refractivity: 101.8083 cm^3
• Polarizability: 38.31363 Å^3
• Polar Surface Area: 59.39 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: 1.16
• LOG S: -3.32
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 8