1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-methanesulfonyl-1,4-diazepane

• ChemBase ID: 635463
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2Cc3c(OC2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-23(20,21)18-8-4-7-17(9-10-18)16(19)14-11-13-5-2-3-6-15(13)22-12-14/h2-3,5-6,14H,4,7-12H2,1H3
• InChIKey: GDPNLQVVGXXAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-methanesulfonyl-1,4-diazepane
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-methanesulfonyl-1,4-diazepane
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(methylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.051894408
• LogD (pH = 7.4): -0.051894322
• Log P: -0.05189432
• Molar Refractivity: 86.921 cm^3
• Polarizability: 34.526695 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.94
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 1