1-amino-N-methyl-N-[3-(oxolan-2-yl)propyl]cyclopropane-1-carboxamide

• ChemBase ID: 744105
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1(C(=O)N(CCCC2OCCC2)C)(CC1)N
• Canonical SMILES: CN(C(=O)C1(N)CC1)CCCC1CCCO1
• InChI: InChI=1S/C12H22N2O2/c1-14(11(15)12(13)6-7-12)8-2-4-10-5-3-9-16-10/h10H,2-9,13H2,1H3
• InChIKey: DPMGSMVCEHZIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-methyl-N-[3-(oxolan-2-yl)propyl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-methyl-N-[3-(oxolan-2-yl)propyl]cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.3981197
• LogD (pH = 7.4): -0.7381265
• Log P: 0.18255709
• Molar Refractivity: 62.6347 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: -0.88
• LOG S: -1.41
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1