3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 504305
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1c(c(NC(=O)NC2c3c(cc(cc3)OC)CCC2)ccc1OC)OC
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)Nc1ccc(nc1OC)OC
• InChI: InChI=1S/C19H23N3O4/c1-24-13-7-8-14-12(11-13)5-4-6-15(14)20-19(23)21-16-9-10-17(25-2)22-18(16)26-3/h7-11,15H,4-6H2,1-3H3,(H2,20,21,23)
• InChIKey: HSPGLSGYRADXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC Traditional name: 3-(2,6-dimethoxypyridin-3-yl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
• Synonyms: N-(2,6-dimethoxypyridin-3-yl)-N'-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366071
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.312571
• LogD (pH = 7.4): 3.3125367
• Log P: 3.3125815
• Molar Refractivity: 99.1485 cm^3
• Polarizability: 37.339413 Å^3
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.64
• LOG S: -4.92
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 5