7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 730117
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2cc3OCOc3cc2[nH]c1=O)C
• InChI: InChI=1S/C18H19N3O4/c1-3-13-6-14(25-20-13)9-21(2)8-12-4-11-5-16-17(24-10-23-16)7-15(11)19-18(12)22/h4-7H,3,8-10H2,1-2H3,(H,19,22)
• InChIKey: RHEHQYGMMRXWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.570095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15921985
• LogD (pH = 7.4): 1.6627531
• Log P: 1.8848274
• Molar Refractivity: 94.0552 cm^3
• Polarizability: 34.876762 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.01
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 5