{[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine

• ChemBase ID: 525845
• Molecular Formular: C25H24N2OS
• Molecular Mass: 400.53586
• Monoisotopic Mass: 400.1609344
• SMILES: n1c(c2c(OC)cccc2)c(cc2c1cc1c(c2)CCC1)CNCc1sccc1
• Canonical SMILES: COc1ccccc1c1nc2cc3CCCc3cc2cc1CNCc1cccs1
• InChI: InChI=1S/C25H24N2OS/c1-28-24-10-3-2-9-22(24)25-20(15-26-16-21-8-5-11-29-21)13-19-12-17-6-4-7-18(17)14-23(19)27-25/h2-3,5,8-14,26H,4,6-7,15-16H2,1H3
• InChIKey: KEOMFNXWFMIXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: {[2-(2-methoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• Synonyms: 1-[2-(2-methoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]-N-(2-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2132363
• LogD (pH = 7.4): 4.7416267
• Log P: 6.209694
• Molar Refractivity: 118.8384 cm^3
• Polarizability: 48.61685 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.47
• LOG S: -5.51
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5