N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 563204
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c12c(non1)ccc(c2)CN1CCC(CNC(=O)c2occc2)(O)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1(O)CCCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H22N4O4/c24-18(17-3-1-10-26-17)20-13-19(25)6-2-8-23(9-7-19)12-14-4-5-15-16(11-14)22-27-21-15/h1,3-5,10-11,25H,2,6-9,12-13H2,(H,20,24)
• InChIKey: HSHGCBWEVILJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxyazepan-4-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxy-4-azepanyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9551092
• LogD (pH = 7.4): -0.21308175
• Log P: 0.9601401
• Molar Refractivity: 99.391 cm^3
• Polarizability: 38.440674 Å^3
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.86
• LOG S: -2.63
• Polar Surface Area: 104.63 Å^2
• Rotatable Bonds: 5