4-acetyl-N-(3-cyclopentaneamido-2-methylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 696524
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1c(c(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1cccc(c1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-15-18(22-20(27)17-7-3-4-8-17)9-5-10-19(15)23-21(28)25-12-6-11-24(13-14-25)16(2)26/h5,9-10,17H,3-4,6-8,11-14H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: VVDIMVZRMCYFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-(3-cyclopentaneamido-2-methylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-(3-cyclopentaneamido-2-methylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-{3-[(cyclopentylcarbonyl)amino]-2-methylphenyl}-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8788017
• LogD (pH = 7.4): 1.8788011
• Log P: 1.8788017
• Molar Refractivity: 111.0832 cm^3
• Polarizability: 41.17273 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.69
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3