N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide

• ChemBase ID: 319868
• Molecular Formular: C26H33N5O3
• Molecular Mass: 463.57192
• Monoisotopic Mass: 463.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C26H33N5O3/c1-18(27-26(32)19-10-15-34-16-11-19)25-29-28-24-9-12-30(13-14-31(24)25)17-20-7-8-23(33-2)22-6-4-3-5-21(20)22/h3-8,18-19H,9-17H2,1-2H3,(H,27,32)
• InChIKey: RZBOWNHPCCNIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1-{7-[(4-methoxynaphthalen-1-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)oxane-4-carboxamide
• Synonyms: N-(1-{7-[(4-methoxy-1-naphthyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.062205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5732815
• LogD (pH = 7.4): 1.1703188
• Log P: 1.7618814
• Molar Refractivity: 132.7406 cm^3
• Polarizability: 51.623795 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.43
• LOG S: -3.88
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5