N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 561275
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c2nccs2)c(ccc1)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CO2)NCc1cccn1c1nccs1
• InChI: InChI=1S/C17H17N3OS/c1-2-6-16-13(4-1)10-14(12-21-16)19-11-15-5-3-8-20(15)17-18-7-9-22-17/h1-9,14,19H,10-12H2
• InChIKey: IDDSATMCMRIAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5112565
• LogD (pH = 7.4): 2.0495975
• Log P: 3.4998624
• Molar Refractivity: 97.1496 cm^3
• Polarizability: 33.767582 Å^3
• Polar Surface Area: 39.08 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: 3.02
• LOG S: -3.42
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 4