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

• ChemBase ID: 861275
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(NCC1Cc2c(OC1)cccc2)OC(C)C
• Canonical SMILES: CC(OC(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C14H19NO3/c1-10(2)18-14(16)15-8-11-7-12-5-3-4-6-13(12)17-9-11/h3-6,10-11H,7-9H2,1-2H3,(H,15,16)
• InChIKey: RGDDBJQZKFVGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3745215
• LogD (pH = 7.4): 2.3745215
• Log P: 2.3745215
• Molar Refractivity: 68.6256 cm^3
• Polarizability: 26.910578 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.67
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4