N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 434867
• Molecular Formular: C25H24N4O2S
• Molecular Mass: 444.54866
• Monoisotopic Mass: 444.16199703
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)CCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(NCc1ccc2c(c1)nsn2)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c30-25(26-15-18-10-11-21-22(14-18)28-32-27-21)12-13-29-16-20-8-4-5-9-23(20)31-24(17-29)19-6-2-1-3-7-19/h1-11,14,24H,12-13,15-17H2,(H,26,30)
• InChIKey: KIGKFIBOKCBLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977399
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.430339
• LogD (pH = 7.4): 3.1658938
• Log P: 4.3695183
• Molar Refractivity: 125.9756 cm^3
• Polarizability: 49.547783 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -5.07
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6