propan-2-yl N-[1-(cyclopropanesulfonyl)azepan-3-yl]carbamate

• ChemBase ID: 783597
• Molecular Formular: C13H24N2O4S
• Molecular Mass: 304.40566
• Monoisotopic Mass: 304.14567826
• SMILES: S(=O)(=O)(N1CC(NC(=O)OC(C)C)CCCC1)C1CC1
• Canonical SMILES: CC(OC(=O)NC1CCCCN(C1)S(=O)(=O)C1CC1)C
• InChI: InChI=1S/C13H24N2O4S/c1-10(2)19-13(16)14-11-5-3-4-8-15(9-11)20(17,18)12-6-7-12/h10-12H,3-9H2,1-2H3,(H,14,16)
• InChIKey: RINTULUMFUYTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[1-(cyclopropanesulfonyl)azepan-3-yl]carbamate
• IUPAC Traditional name: isopropyl N-[1-(cyclopropanesulfonyl)azepan-3-yl]carbamate
• Synonyms: isopropyl [1-(cyclopropylsulfonyl)azepan-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0067157
• LogD (pH = 7.4): 1.0067157
• Log P: 1.0067157
• Molar Refractivity: 75.3159 cm^3
• Polarizability: 30.513096 Å^3
• Polar Surface Area: 75.71 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: 1.68
• LOG S: -2.85
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4