N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase ID: 763633
• Molecular Formular: C22H25N3O2S
• Molecular Mass: 395.5178
• Monoisotopic Mass: 395.16674806
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCN1Cc2c(OC(C1)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1nc2c(s1)cccc2)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C22H25N3O2S/c1-15-7-8-19-17(11-15)14-25(13-16(2)27-19)10-9-21(26)23-12-22-24-18-5-3-4-6-20(18)28-22/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,23,26)
• InChIKey: PWRMLKPATMNJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8650364
• LogD (pH = 7.4): 2.636694
• Log P: 3.5850377
• Molar Refractivity: 111.0681 cm^3
• Polarizability: 44.396095 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5