N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase ID: 482992
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(NC(=O)N2Cc3c(OCCC2)c(OC)ccc3)n(ncc1)Cc1occc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C20H22N4O4/c1-26-17-7-2-5-15-13-23(10-4-12-28-19(15)17)20(25)22-18-8-9-21-24(18)14-16-6-3-11-27-16/h2-3,5-9,11H,4,10,12-14H2,1H3,(H,22,25)
• InChIKey: FXCJDLNQRRTTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• Synonyms: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-10-methoxy-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.174924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9241412
• LogD (pH = 7.4): 1.9241976
• Log P: 1.924199
• Molar Refractivity: 114.9867 cm^3
• Polarizability: 39.000587 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.76
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4