3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 644800
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C18H24N2O4/c1-19(11-16-12-23-6-7-24-16)10-14-8-13-4-5-15(22-3)9-17(13)20(2)18(14)21/h4-5,8-9,16H,6-7,10-12H2,1-3H3
• InChIKey: ULEICXIIUPCDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methylquinolin-2-one
• Synonyms: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-methoxy-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5712352
• LogD (pH = 7.4): 0.195631
• Log P: 0.9213541
• Molar Refractivity: 92.5051 cm^3
• Polarizability: 35.59012 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -0.82
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4