3-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 552985
• Molecular Formular: C20H28N2O
• Molecular Mass: 312.44912
• Monoisotopic Mass: 312.22016353
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H28N2O/c1-4-15(2)22(18-10-6-7-11-18)14-17-13-16-9-5-8-12-19(16)21(3)20(17)23/h5,8-9,12-13,15,18H,4,6-7,10-11,14H2,1-3H3
• InChIKey: XJFZVEMKTCHMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[cyclopentyl(sec-butyl)amino]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[sec-butyl(cyclopentyl)amino]methyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45549792
• LogD (pH = 7.4): 1.1360193
• Log P: 3.9353416
• Molar Refractivity: 96.3583 cm^3
• Polarizability: 37.233837 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -4.87
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 5