N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-methanesulfonamidopropanamide

• ChemBase ID: 841704
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(NCCC(=O)NCC1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O4S/c1-21(18,19)16-7-6-14(17)15-9-11-8-12-4-2-3-5-13(12)20-10-11/h2-5,11,16H,6-10H2,1H3,(H,15,17)
• InChIKey: MZTWJJFSFCOVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-methanesulfonamidopropanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-methanesulfonamidopropanamide
• Synonyms: N~1~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~3~-(methylsulfonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.391385
• LogD (pH = 7.4): -0.39144248
• Log P: -0.3913842
• Molar Refractivity: 78.9385 cm^3
• Polarizability: 31.57872 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -1.84
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5