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

• ChemBase ID: 387661
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n1nc2c(n1CCCNC(=O)CCN1Cc3c(OC(C1)c1ccccc1)cccc3)cccc2
• Canonical SMILES: O=C(CCN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c33-27(28-16-8-17-32-24-13-6-5-12-23(24)29-30-32)15-18-31-19-22-11-4-7-14-25(22)34-26(20-31)21-9-2-1-3-10-21/h1-7,9-14,26H,8,15-20H2,(H,28,33)
• InChIKey: UDIDCKRJYFBIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.619405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8735609
• LogD (pH = 7.4): 2.608526
• Log P: 3.814809
• Molar Refractivity: 143.0511 cm^3
• Polarizability: 52.228905 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.48
• LOG S: -5.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8