1-(3-phenylpropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane

• ChemBase ID: 749446
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: C(=O)(N1CCN(CCC1)CCCc1ccccc1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c23-19(18-10-4-11-20-18)22-14-6-13-21(15-16-22)12-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,20H,5-6,9,12-16H2
• InChIKey: MJLXUBMNTRSSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20175952
• LogD (pH = 7.4): 1.5565587
• Log P: 2.6359057
• Molar Refractivity: 94.4502 cm^3
• Polarizability: 35.930637 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -2.67
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 5