methyl N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamate

• ChemBase ID: 748955
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: O1c2c(CC(C1)CNC(=O)OC)cccc2OC
• Canonical SMILES: COC(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C13H17NO4/c1-16-11-5-3-4-10-6-9(8-18-12(10)11)7-14-13(15)17-2/h3-5,9H,6-8H2,1-2H3,(H,14,15)
• InChIKey: WJKNIRCBCXEINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamate
• IUPAC Traditional name: methyl N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]carbamate
• Synonyms: methyl [(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4434674
• LogD (pH = 7.4): 1.4434674
• Log P: 1.4434674
• Molar Refractivity: 65.9214 cm^3
• Polarizability: 25.775068 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.78
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4