5-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase ID: 576225
• Molecular Formular: C16H19NO3S
• Molecular Mass: 305.39196
• Monoisotopic Mass: 305.10856447
• SMILES: c1(oc(cc1)COC)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H19NO3S/c1-19-9-12-6-7-14(20-12)16(18)17-8-11-10-21-15-5-3-2-4-13(11)15/h6-7,10H,2-5,8-9H2,1H3,(H,17,18)
• InChIKey: AEZKNBXHQJUROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9931953
• LogD (pH = 7.4): 2.9931953
• Log P: 2.9931953
• Molar Refractivity: 83.0073 cm^3
• Polarizability: 31.002544 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.25
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5