3-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 365220
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C1CC1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(C1CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N2O2/c1-14-2-5-16-11-17(21(25)22-20(16)10-14)13-23(18-6-7-18)12-15-3-8-19(24)9-4-15/h2-5,8-11,18,24H,6-7,12-13H2,1H3,(H,22,25)
• InChIKey: DGNFCXYNIWZZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({cyclopropyl[(4-hydroxyphenyl)methyl]amino}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-{[cyclopropyl(4-hydroxybenzyl)amino]methyl}-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0875884
• LogD (pH = 7.4): 2.8545852
• Log P: 3.616729
• Molar Refractivity: 101.9837 cm^3
• Polarizability: 38.12623 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -4.11
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5