N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 580101
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O/c1-16-4-2-5-18(14-16)21-19(24)23-11-3-10-22(12-13-23)15-17-6-8-20-9-7-17/h2,4-9,14H,3,10-13,15H2,1H3,(H,21,24)
• InChIKey: ZXCPXUWNZCIMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-methylphenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.67
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.64

JChem

• Molar Refractivity: 97.8035 cm^3
• Polarizability: 36.80912 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.422308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24939421
• LogD (pH = 7.4): 1.8922126
• Log P: 2.2520642