1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 689579
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2c[nH]cc2)CC(CN(CC1)C/C=C/c1ccccc1)O
• Canonical SMILES: OC1CN(C/C=C/c2ccccc2)CCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C19H23N3O2/c23-18-14-21(10-4-7-16-5-2-1-3-6-16)11-12-22(15-18)19(24)17-8-9-20-13-17/h1-9,13,18,20,23H,10-12,14-15H2/b7-4+
• InChIKey: BHLVUNJNPXZWJR-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28237456
• LogD (pH = 7.4): 1.7208257
• Log P: 1.9022958
• Molar Refractivity: 96.6324 cm^3
• Polarizability: 36.449253 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -1.98
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4