8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 553813
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)CCc1scnc1C
• InChI: InChI=1S/C18H21N3OS/c1-12-5-4-6-14-9-15(18(22)20-17(12)14)10-21(3)8-7-16-13(2)19-11-23-16/h4-6,9,11H,7-8,10H2,1-3H3,(H,20,22)
• InChIKey: UHOJFVHXFKWAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 8-methyl-3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18406685
• LogD (pH = 7.4): 1.5083873
• Log P: 2.8698263
• Molar Refractivity: 97.241 cm^3
• Polarizability: 35.85118 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.9
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5