N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 844235
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)NC(=O)N1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C18H23N5O4/c1-3-23(17(25)13-6-7-16(24)22-18(26)21-13)9-8-15-19-12-5-4-11(27-2)10-14(12)20-15/h4-5,10,13H,3,6-9H2,1-2H3,(H,19,20)(H2,21,22,24,26)
• InChIKey: XSSUDMSRUYUWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410982
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5309533
• LogD (pH = 7.4): -0.085017435
• Log P: -0.074150234
• Molar Refractivity: 96.7073 cm^3
• Polarizability: 38.50566 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.99
• LOG S: -2.77
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6