4-benzyl-3-ethyl-1-(1H-indole-5-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 598735
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O2/c1-2-20-16-25(23(28)19-8-9-21-18(14-19)10-12-24-21)13-11-22(27)26(20)15-17-6-4-3-5-7-17/h3-10,12,14,20,24H,2,11,13,15-16H2,1H3
• InChIKey: NUMJDJNYGHJPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1H-indole-5-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1H-indole-5-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-indol-5-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.217451
• LogD (pH = 7.4): 3.2174513
• Log P: 3.2174513
• Molar Refractivity: 110.0023 cm^3
• Polarizability: 43.184967 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.97
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4