N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 468086
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)C1CCC(=O)NC(=O)N1)CCOC
• InChI: InChI=1S/C18H25N3O4/c1-3-13-4-6-14(7-5-13)12-21(10-11-25-2)17(23)15-8-9-16(22)20-18(24)19-15/h4-7,15H,3,8-12H2,1-2H3,(H2,19,20,22,24)
• InChIKey: QIIBYVOVLIRIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.573614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0412899
• LogD (pH = 7.4): 1.0412614
• Log P: 1.0412903
• Molar Refractivity: 93.2443 cm^3
• Polarizability: 35.974773 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.09
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7