N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase ID: 624396
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2C(CC(=O)NCCC3=CCCCC3)COCC2)n[nH]c2c1cccc2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1n[nH]c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O3/c27-20(23-11-10-16-6-2-1-3-7-16)14-17-15-29-13-12-26(17)22(28)21-18-8-4-5-9-19(18)24-25-21/h4-6,8-9,17H,1-3,7,10-15H2,(H,23,27)(H,24,25)
• InChIKey: NEZMXYGRKIAEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[4-(1H-indazole-3-carbonyl)morpholin-3-yl]acetamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[4-(1H-indazol-3-ylcarbonyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0284564
• LogD (pH = 7.4): 2.0277774
• Log P: 2.0284653
• Molar Refractivity: 112.0935 cm^3
• Polarizability: 43.468082 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -3.06
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6