N,N-dimethyl-3-[2-(1H-pyrrol-1-yl)benzamido]azepane-1-carboxamide

• ChemBase ID: 633684
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1CC(NC(=O)c2c(n3cccc3)cccc2)CCCC1)N(C)C
• Canonical SMILES: O=C(N1CCCCC(C1)NC(=O)c1ccccc1n1cccc1)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)20(26)24-14-6-5-9-16(15-24)21-19(25)17-10-3-4-11-18(17)23-12-7-8-13-23/h3-4,7-8,10-13,16H,5-6,9,14-15H2,1-2H3,(H,21,25)
• InChIKey: UXLAGUMQAKXLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[2-(1H-pyrrol-1-yl)benzamido]azepane-1-carboxamide
• IUPAC Traditional name: N,N-dimethyl-3-[2-(pyrrol-1-yl)benzamido]azepane-1-carboxamide
• Synonyms: N,N-dimethyl-3-{[2-(1H-pyrrol-1-yl)benzoyl]amino}azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2785592
• LogD (pH = 7.4): 2.2785594
• Log P: 2.2785594
• Molar Refractivity: 112.3581 cm^3
• Polarizability: 39.333706 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -4.03
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 3