2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate

• ChemBase ID: 497101
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)OCCOC
• Canonical SMILES: COCCOC(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C14H19NO4/c1-17-6-7-18-14(16)15-9-11-8-12-4-2-3-5-13(12)19-10-11/h2-5,11H,6-10H2,1H3,(H,15,16)
• InChIKey: CESUHVASPCQXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate
• IUPAC Traditional name: 2-methoxyethyl N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)carbamate
• Synonyms: 2-methoxyethyl (3,4-dihydro-2H-chromen-3-ylmethyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5541631
• LogD (pH = 7.4): 1.5541631
• Log P: 1.5541631
• Molar Refractivity: 70.5017 cm^3
• Polarizability: 27.623468 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.05
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6