10-methoxy-5-[2-(2-methoxyphenoxy)ethyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 382393
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c12c(OCCCN(C1)CCOc1c(OC)cccc1)c(OC)ccc2
• Canonical SMILES: COc1ccccc1OCCN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C20H25NO4/c1-22-17-8-3-4-9-18(17)24-14-12-21-11-6-13-25-20-16(15-21)7-5-10-19(20)23-2/h3-5,7-10H,6,11-15H2,1-2H3
• InChIKey: QZBBISMXQMSDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[2-(2-methoxyphenoxy)ethyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[2-(2-methoxyphenoxy)ethyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[2-(2-methoxyphenoxy)ethyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.68972087
• LogD (pH = 7.4): 2.4222422
• Log P: 2.9741132
• Molar Refractivity: 97.4389 cm^3
• Polarizability: 38.156086 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -3.89
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6