4-benzyl-3-ethyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one

• ChemBase ID: 492017
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: N1(C(=O)CCN(CC1CC)CCCn1nnnc1C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCCn2nnnc2C)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C19H28N6O/c1-3-18-15-23(11-7-12-25-16(2)20-21-22-25)13-10-19(26)24(18)14-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3
• InChIKey: VSNLGHMFNGYBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4676527
• LogD (pH = 7.4): 0.28479707
• Log P: 1.4018319
• Molar Refractivity: 114.8458 cm^3
• Polarizability: 38.93175 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.32