4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 832943
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-22-13-5-2-4-11-9-19(6-3-7-23-15(11)13)10-12-8-17-18-14(12)16(20)21/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: WCNNCZPLSLMVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8050334
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1649636
• LogD (pH = 7.4): -1.3731493
• Log P: -1.1638865
• Molar Refractivity: 85.6077 cm^3
• Polarizability: 32.305115 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4