3-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 371774
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C18H23N5O2/c1-21(12-17-20-19-13-23(17)8-9-25-3)11-15-10-14-6-4-5-7-16(14)22(2)18(15)24/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: CBWCHSMMGGDSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-1-methylquinolin-2-one
• Synonyms: 3-{[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.49546745
• LogD (pH = 7.4): 0.16015838
• Log P: 0.18015271
• Molar Refractivity: 99.3045 cm^3
• Polarizability: 36.710712 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -2.86
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 7