N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 529764
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)cc1
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc(cc2)Cn2cnnn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N6O3/c1-3-20-15-28(14-19-12-21(31-2)8-9-22(19)32-20)11-10-24-23(30)18-6-4-17(5-7-18)13-29-16-25-26-27-29/h4-9,12,16,20H,3,10-11,13-15H2,1-2H3,(H,24,30)
• InChIKey: VNZWVULJBODGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013996
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8286005
• LogD (pH = 7.4): 2.1986625
• Log P: 2.3468487
• Molar Refractivity: 134.6542 cm^3
• Polarizability: 46.06678 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.56
• LOG S: -3.8
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 6