5-acetyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]thiophene-3-carboxamide

• ChemBase ID: 472733
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H17NO3S/c1-11(19)16-8-13(10-22-16)17(20)18-9-14-7-6-12-4-2-3-5-15(12)21-14/h2-5,8,10,14H,6-7,9H2,1H3,(H,18,20)/t14-/m1/s1
• InChIKey: PQYWYAAFTXGJNJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7063649
• LogD (pH = 7.4): 2.7063649
• Log P: 2.7063649
• Molar Refractivity: 85.4588 cm^3
• Polarizability: 32.43033 Å^3
• Polar Surface Area: 55.4 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: 2.68
• LOG S: -3.79
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4