N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 528535
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H25N3O4/c1-15-4-5-18-19(11-15)28-20(23-18)3-2-6-22-21(25)16-12-17(27-14-16)13-24-7-9-26-10-8-24/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,22,25)
• InChIKey: XXJRQKXYPJMGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-5-(4-morpholinylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6828917
• LogD (pH = 7.4): 2.0078487
• Log P: 2.0140595
• Molar Refractivity: 105.1415 cm^3
• Polarizability: 41.105465 Å^3
• Polar Surface Area: 80.74 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: 1.77
• LOG S: -3.51
• Polar Surface Area: 80.74 Å^2
• Rotatable Bonds: 7