5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 419774
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19NO4S/c1-11(20)17-6-14(10-24-17)18(21)19-8-12-5-13-3-4-15(22-2)7-16(13)23-9-12/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,19,21)
• InChIKey: DCGHUIYAXCBJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1488795
• LogD (pH = 7.4): 2.1488795
• Log P: 2.1488795
• Molar Refractivity: 92.261 cm^3
• Polarizability: 35.041992 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.77
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5