N-[1-benzyl-7-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-2-methyl-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 488688
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: n1(c2c(C(=O)N3Cc4c(OCCC3)c(OC)ccc4)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(NC(=O)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C29H30N4O4/c1-19-30-25-16-23(31-20(2)34)15-24(27(25)33(19)17-21-9-5-4-6-10-21)29(35)32-13-8-14-37-28-22(18-32)11-7-12-26(28)36-3/h4-7,9-12,15-16H,8,13-14,17-18H2,1-3H3,(H,31,34)
• InChIKey: FDZKDDJPZVVUGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-7-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-2-methyl-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-benzyl-7-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-2-methyl-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-{1-benzyl-7-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-2-methyl-1H-benzimidazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9493163
• LogD (pH = 7.4): 3.1604178
• Log P: 3.1639862
• Molar Refractivity: 143.0887 cm^3
• Polarizability: 54.90178 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.47
• LOG S: -6.82
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4