N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 569834
• Molecular Formular: C24H25N5O2S
• Molecular Mass: 447.5526
• Monoisotopic Mass: 447.17289607
• SMILES: n1nc2c(n1CCCNC(=O)CN1Cc3c(OC(c4cscc4)C1)cccc3)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C24H25N5O2S/c30-24(25-11-5-12-29-21-8-3-2-7-20(21)26-27-29)16-28-14-18-6-1-4-9-22(18)31-23(15-28)19-10-13-32-17-19/h1-4,6-10,13,17,23H,5,11-12,14-16H2,(H,25,30)
• InChIKey: RBPTYUCXKLIRQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3196852
• LogD (pH = 7.4): 3.3069406
• Log P: 3.3582382
• Molar Refractivity: 135.4575 cm^3
• Polarizability: 49.012547 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.04
• LOG S: -5.48
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7