10-methoxy-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase ID: 480947
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-21-16-11-15(7-8-18(16)27-13)22-20(24)23-9-4-10-26-19-14(12-23)5-3-6-17(19)25-2/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,22,24)
• InChIKey: UIUXJGYDQWXEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC Traditional name: 10-methoxy-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• Synonyms: 10-methoxy-N-(2-methyl-1,3-benzothiazol-5-yl)-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.870279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8845608
• LogD (pH = 7.4): 2.8856041
• Log P: 2.885619
• Molar Refractivity: 105.3379 cm^3
• Polarizability: 40.97629 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.44
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2