N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 726539
• Molecular Formular: C17H16ClNO3
• Molecular Mass: 317.76684
• Monoisotopic Mass: 317.08187106
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Clc1cc2OCOc2cc1CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16ClNO3/c18-14-7-17-16(21-10-22-17)6-12(14)8-19-13-5-11-3-1-2-4-15(11)20-9-13/h1-4,6-7,13,19H,5,8-10H2
• InChIKey: WFCITCAAZYXKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81678706
• LogD (pH = 7.4): 2.5297813
• Log P: 3.502578
• Molar Refractivity: 83.4097 cm^3
• Polarizability: 33.020405 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -2.74
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 3