4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide

• ChemBase ID: 366629
• Molecular Formular: C24H24N6O2S
• Molecular Mass: 460.55136
• Monoisotopic Mass: 460.16814504
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2Cc3c(OC(c4cscc4)C2)cccc3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H24N6O2S/c31-24(19-7-5-18(6-8-19)13-30-17-26-27-28-30)25-10-11-29-14-20-3-1-2-4-22(20)32-23(15-29)21-9-12-33-16-21/h1-9,12,16-17,23H,10-11,13-15H2,(H,25,31)
• InChIKey: VFWIWJVVUWIULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}benzamide
• IUPAC Traditional name: 4-(1,2,3,4-tetrazol-1-ylmethyl)-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}benzamide
• Synonyms: 4-(1H-tetrazol-1-ylmethyl)-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013996
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5766548
• LogD (pH = 7.4): 2.9710052
• Log P: 3.1301048
• Molar Refractivity: 140.6368 cm^3
• Polarizability: 48.10548 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.65
• LOG S: -5.43
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7