N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide

• ChemBase ID: 530335
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: C(=O)(N1CCN(CCC1)C)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C
• InChI: InChI=1S/C18H29N5O2/c1-14-6-7-15(12-16(14)20-17(24)13-21(2)3)19-18(25)23-9-5-8-22(4)10-11-23/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,25)(H,20,24)
• InChIKey: KSEMGJTWQZICLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-{3-[2-(dimethylamino)acetamido]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide
• Synonyms: N-{3-[(N,N-dimethylglycyl)amino]-4-methylphenyl}-4-methyl-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2755265
• LogD (pH = 7.4): -0.04123186
• Log P: 0.8744723
• Molar Refractivity: 103.6398 cm^3
• Polarizability: 38.203617 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.127528

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.34
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 4