10-methoxy-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 839202
• Molecular Formular: C20H23NO4S
• Molecular Mass: 373.46592
• Monoisotopic Mass: 373.13477922
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H23NO4S/c1-23-16-6-2-5-14-13-21(10-4-12-25-19(14)16)20(22)18-9-8-17(26-18)15-7-3-11-24-15/h2,5-6,8-9,15H,3-4,7,10-13H2,1H3
• InChIKey: MMFPMSLZIJROIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9554658
• LogD (pH = 7.4): 2.9554658
• Log P: 2.9554658
• Molar Refractivity: 100.8175 cm^3
• Polarizability: 38.61142 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -4.04
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3