N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 344960
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CN1Cc2c(OC(c3cscc3)C1)ccc(c2)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C26H28N4O3S/c1-17-3-6-23-19(11-17)13-30(14-24(33-23)18-8-10-34-16-18)15-26(31)27-9-7-25-28-21-5-4-20(32-2)12-22(21)29-25/h3-6,8,10-12,16,24H,7,9,13-15H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: FATPIBMXPGHABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2209318
• LogD (pH = 7.4): 3.649031
• Log P: 3.7215059
• Molar Refractivity: 132.3409 cm^3
• Polarizability: 52.324356 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.74
• LOG S: -5.85
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6