N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 358647
• Molecular Formular: C22H27ClN4O4
• Molecular Mass: 446.92718
• Monoisotopic Mass: 446.17208304
• SMILES: N(C(=O)Cn1nccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN([C@H]1CCCCNC1=O)C(=O)Cn1cccn1
• InChI: InChI=1S/C22H27ClN4O4/c1-16(23)15-31-20-12-17(7-8-19(20)30-2)13-27(18-6-3-4-9-24-22(18)29)21(28)14-26-11-5-10-25-26/h5,7-8,10-12,18H,1,3-4,6,9,13-15H2,2H3,(H,24,29)/t18-/m0/s1
• InChIKey: XAAMCYQHYMWBBH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.853569
• LogD (pH = 7.4): 1.8536795
• Log P: 1.8536814
• Molar Refractivity: 128.7703 cm^3
• Polarizability: 45.355034 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -3.25
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8