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

• ChemBase ID: 568823
• Molecular Formular: C17H16ClN3O
• Molecular Mass: 313.78144
• Monoisotopic Mass: 313.09818983
• SMILES: n1c([nH]c2c1ccc(c2)Cl)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H16ClN3O/c18-12-5-6-14-15(8-12)21-17(20-14)9-19-13-7-11-3-1-2-4-16(11)22-10-13/h1-6,8,13,19H,7,9-10H2,(H,20,21)
• InChIKey: QFDLCVHEZXJALY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9446798
• LogD (pH = 7.4): 2.6604388
• Log P: 3.238769
• Molar Refractivity: 85.8803 cm^3
• Polarizability: 34.869987 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.69
• LOG S: -3.79
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3