7-[cyclohexyl(methoxy)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 492048
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)n(ncc1)C
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccnn1C)C1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-24-19(10-11-23-24)22(26)25-12-13-28-20-9-8-17(14-18(20)15-25)21(27-2)16-6-4-3-5-7-16/h8-11,14,16,21H,3-7,12-13,15H2,1-2H3
• InChIKey: VCHQNNMXDHSEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[cyclohexyl(methoxy)methyl]-4-(1-methyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[cyclohexyl(methoxy)methyl]-4-(2-methylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[cyclohexyl(methoxy)methyl]-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0641887
• LogD (pH = 7.4): 3.0642033
• Log P: 3.0642035
• Molar Refractivity: 119.7998 cm^3
• Polarizability: 41.495102 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -4.49
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3