N-(2-methoxy-6-methylphenyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

• ChemBase ID: 767553
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N(C(=O)c1cc(CN2CCN(CCC2)C)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CCCN(CC1)C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-7-4-10-20(27-3)21(17)23-22(26)19-9-5-8-18(15-19)16-25-12-6-11-24(2)13-14-25/h4-5,7-10,15H,6,11-14,16H2,1-3H3,(H,23,26)
• InChIKey: CTPRNGRPUJWHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-6-methylphenyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(2-methoxy-6-methylphenyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
• Synonyms: N-(2-methoxy-6-methylphenyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.759086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.019839903
• LogD (pH = 7.4): 1.5799187
• Log P: 3.2693567
• Molar Refractivity: 112.5541 cm^3
• Polarizability: 42.443775 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.66
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5