10-methoxy-5-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 487932
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: s1c(ccc1CN1Cc2c(OCCC1)c(OC)ccc2)C1OCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H25NO3S/c1-22-18-6-2-5-15-13-21(10-4-12-24-20(15)18)14-16-8-9-19(25-16)17-7-3-11-23-17/h2,5-6,8-9,17H,3-4,7,10-14H2,1H3
• InChIKey: MLTSFXSIUHANQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3659892
• LogD (pH = 7.4): 3.0857666
• Log P: 3.59887
• Molar Refractivity: 100.4884 cm^3
• Polarizability: 39.09763 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.39
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4