N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 834274
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1oc2c(c1)cccc2NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16-14-18-4-2-5-19(20(18)27-16)23-21(26)25-11-3-10-24(12-13-25)15-17-6-8-22-9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,23,26)
• InChIKey: QSIDWYPQZUDNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(2-methyl-1-benzofuran-7-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14612378
• LogD (pH = 7.4): 1.7668159
• Log P: 2.0973275
• Molar Refractivity: 106.7531 cm^3
• Polarizability: 41.18947 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -2.34
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 3