8-methoxy-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 570999
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: O1c2c(CC(NC3CCSCC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NC1CCSCC1
• InChI: InChI=1S/C15H21NO2S/c1-17-14-4-2-3-11-9-13(10-18-15(11)14)16-12-5-7-19-8-6-12/h2-4,12-13,16H,5-10H2,1H3
• InChIKey: NVZWNAZVIJTXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-(thian-4-yl)-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)tetrahydro-2H-thiopyran-4-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94662446
• LogD (pH = 7.4): 0.027230341
• Log P: 2.2458158
• Molar Refractivity: 79.1417 cm^3
• Polarizability: 31.307802 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.71
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2