N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 565528
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)N)OC
• InChI: InChI=1S/C17H24N4O5/c1-25-11-15(22)20-6-3-7-21(9-8-20)17(24)19-12-4-5-14(26-2)13(10-12)16(18)23/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,23)(H,19,24)
• InChIKey: QXALKNKHRAHUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoyl-4-methoxyphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)-4-methoxyphenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0224162
• LogD (pH = 7.4): -1.0224159
• Log P: -1.0224161
• Molar Refractivity: 96.5728 cm^3
• Polarizability: 35.872086 Å^3
• Polar Surface Area: 114.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.63
• Polar Surface Area: 114.2 Å^2
• Rotatable Bonds: 5