1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 353044
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1(C(=O)c2c[nH]cc2)CC(CN(Cc2n(cnc2)CCOC)CC1)O
• Canonical SMILES: COCCn1cncc1CN1CCN(CC(C1)O)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C17H25N5O3/c1-25-7-6-22-13-19-9-15(22)10-20-4-5-21(12-16(23)11-20)17(24)14-2-3-18-8-14/h2-3,8-9,13,16,18,23H,4-7,10-12H2,1H3
• InChIKey: BTNAHFDMBROPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.285454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7031125
• LogD (pH = 7.4): -0.80599
• Log P: -0.72938824
• Molar Refractivity: 95.0863 cm^3
• Polarizability: 35.922672 Å^3
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.8
• LOG S: -0.65
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 6