8-methoxy-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 561501
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: O1c2c(CC(NCc3sc(cc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccc(s1)C
• InChI: InChI=1S/C16H19NO2S/c1-11-6-7-14(20-11)9-17-13-8-12-4-3-5-15(18-2)16(12)19-10-13/h3-7,13,17H,8-10H2,1-2H3
• InChIKey: YXAVYEWAEZYGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[(5-methyl-2-thienyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6422237
• LogD (pH = 7.4): 2.1196766
• Log P: 3.6763709
• Molar Refractivity: 81.2474 cm^3
• Polarizability: 31.612572 Å^3
• Polar Surface Area: 30.49 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: 3.71
• LOG S: -3.33
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3