N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 473015
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1nc2c(n1CCCNC(=O)C1Cc3c(OCC1)cccc3)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c25-20(16-10-13-26-19-9-4-1-6-15(19)14-16)21-11-5-12-24-18-8-3-2-7-17(18)22-23-24/h1-4,6-9,16H,5,10-14H2,(H,21,25)
• InChIKey: QPZAAACFRAPOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.697467
• LogD (pH = 7.4): 2.6974714
• Log P: 2.6974714
• Molar Refractivity: 110.1621 cm^3
• Polarizability: 39.252728 Å^3
• Polar Surface Area: 69.04 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: 2.81
• LOG S: -4.15
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5