2-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[(4-acetamidophenyl)methyl]acetamide

• ChemBase ID: 654756
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C(=O)(N1CCN(CC(=O)NCc2ccc(NC(=O)C)cc2)CCC1)C1CC1
• Canonical SMILES: O=C(CN1CCCN(CC1)C(=O)C1CC1)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H28N4O3/c1-15(25)22-18-7-3-16(4-8-18)13-21-19(26)14-23-9-2-10-24(12-11-23)20(27)17-5-6-17/h3-4,7-8,17H,2,5-6,9-14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: DHXDKHOXVVMRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[(4-acetamidophenyl)methyl]acetamide
• IUPAC Traditional name: 2-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-N-[(4-acetamidophenyl)methyl]acetamide
• Synonyms: N-[4-(acetylamino)benzyl]-2-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0732647
• LogD (pH = 7.4): -0.089914046
• Log P: -0.03916041
• Molar Refractivity: 104.8531 cm^3
• Polarizability: 39.802383 Å^3
• Polar Surface Area: 81.75 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: -0.04
• LOG S: -3.19
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6