4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 499404
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)OC)C)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-14-11-16(5-6-17(14)22-2)12-19-8-7-18(21)20(10-9-19)13-15-3-4-15/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3
• InChIKey: SNWNBHGVYKWWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(4-methoxy-3-methylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2396938
• LogD (pH = 7.4): 1.8786113
• Log P: 2.2348506
• Molar Refractivity: 88.4777 cm^3
• Polarizability: 34.300518 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -1.48
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4