N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 619236
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)COC)C)Oc2c(N(C1)C)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CN(C)c2c(O1)cccc2)C
• InChI: InChI=1S/C17H22N4O3/c1-20-10-16(24-15-7-5-4-6-14(15)20)17(22)21(2)9-12-8-13(11-23-3)19-18-12/h4-8,16H,9-11H2,1-3H3,(H,18,19)
• InChIKey: YUILEKDFNCBPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,4-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9882967
• LogD (pH = 7.4): 0.9883309
• Log P: 0.98834944
• Molar Refractivity: 91.6487 cm^3
• Polarizability: 34.468784 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.86
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5