7-chloro-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 642811
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H17ClN4O2/c1-22-6-2-3-16(22)14-10-15(21-20-14)18(24)23-7-8-25-17-5-4-13(19)9-12(17)11-23/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
• InChIKey: SWOSPFDZCRORBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-chloro-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-chloro-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.340853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7513103
• LogD (pH = 7.4): 2.746555
• Log P: 2.7513819
• Molar Refractivity: 96.7035 cm^3
• Polarizability: 37.31343 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -3.13
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 2