10-methoxy-5-(5-methoxy-1H-indole-2-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 468170
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C21H22N2O4/c1-25-16-7-8-17-15(11-16)12-18(22-17)21(24)23-9-4-10-27-20-14(13-23)5-3-6-19(20)26-2/h3,5-8,11-12,22H,4,9-10,13H2,1-2H3
• InChIKey: PIUSZOJOCZGGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(5-methoxy-1H-indole-2-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(5-methoxy-1H-indole-2-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(5-methoxy-1H-indol-2-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.649666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4298954
• LogD (pH = 7.4): 2.4298933
• Log P: 2.4298954
• Molar Refractivity: 102.7924 cm^3
• Polarizability: 40.308018 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3