methyl N-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 551167
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)CNC(=O)OC)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)19-13-17(22)21-8-4-7-20(9-10-21)16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16H,4,7-13H2,1H3,(H,19,23)
• InChIKey: JLCLDYQUOYVAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0356872
• LogD (pH = 7.4): -0.31531686
• Log P: 0.9509409
• Molar Refractivity: 91.9493 cm^3
• Polarizability: 35.459877 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4