N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 674024
• Molecular Formular: C16H17NO2S
• Molecular Mass: 287.37668
• Monoisotopic Mass: 287.09799979
• SMILES: C1(C(=O)N(Cc2cscc2)C)Cc2c(OC1)cccc2
• Canonical SMILES: CN(C(=O)C1COc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C16H17NO2S/c1-17(9-12-6-7-20-11-12)16(18)14-8-13-4-2-3-5-15(13)19-10-14/h2-7,11,14H,8-10H2,1H3
• InChIKey: IIEXEIUZWNZWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-methyl-N-(3-thienylmethyl)-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8240082
• LogD (pH = 7.4): 2.8240082
• Log P: 2.8240082
• Molar Refractivity: 79.8517 cm^3
• Polarizability: 30.773392 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -3.39
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3