N-({4-hydroxy-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-yl}methyl)benzamide

• ChemBase ID: 714407
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1nn(cn1)CCCN1CCC(CNC(=O)c2ccccc2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1)NCC1(O)CCCN(CC1)CCCn1cnnn1
• InChI: InChI=1S/C18H26N6O2/c25-17(16-6-2-1-3-7-16)19-14-18(26)8-4-10-23(13-9-18)11-5-12-24-15-20-21-22-24/h1-3,6-7,15,26H,4-5,8-14H2,(H,19,25)
• InChIKey: KKBMAWLDAHELTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]azepan-4-yl}methyl)benzamide
• IUPAC Traditional name: N-({4-hydroxy-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]azepan-4-yl}methyl)benzamide
• Synonyms: N-({4-hydroxy-1-[3-(1H-tetrazol-1-yl)propyl]-4-azepanyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2441993
• LogD (pH = 7.4): -1.7895285
• Log P: 0.066544175
• Molar Refractivity: 112.7417 cm^3
• Polarizability: 37.59859 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -2.17
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 7