N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 843135
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(oc1)CN1CCOCC1)cccc2
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c25-19(15-12-16(27-14-15)13-23-8-10-26-11-9-23)20-6-3-7-24-18-5-2-1-4-17(18)21-22-24/h1-2,4-5,12,14H,3,6-11,13H2,(H,20,25)
• InChIKey: MKHDWMSCEKSXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-(4-morpholinylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8129288
• LogD (pH = 7.4): 1.1378872
• Log P: 1.1440982
• Molar Refractivity: 112.2117 cm^3
• Polarizability: 39.290356 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.67
• LOG S: -2.47
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7