3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide

• ChemBase ID: 517291
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(Nc1cc(NC(=O)CN2CCN(CCC2)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-6-3-7-18(14-17)22(28)24-20-9-4-8-19(15-20)23-21(27)16-26-11-5-10-25(2)12-13-26/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: GXSVPYBABPOMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide
• IUPAC Traditional name: 3-methyl-N-{3-[2-(4-methyl-1,4-diazepan-1-yl)acetamido]phenyl}benzamide
• Synonyms: 3-methyl-N-(3-{[(4-methyl-1,4-diazepan-1-yl)acetyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3485118
• LogD (pH = 7.4): 1.3883823
• Log P: 2.6148403
• Molar Refractivity: 115.8402 cm^3
• Polarizability: 42.95618 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.67
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5