N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-[(dimethylcarbamoyl)amino]acetamide

• ChemBase ID: 685395
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=O)(NCC(=O)NC1Cc2c(OC1)cccc2)N(C)C
• Canonical SMILES: O=C(NC1COc2c(C1)cccc2)CNC(=O)N(C)C
• InChI: InChI=1S/C14H19N3O3/c1-17(2)14(19)15-8-13(18)16-11-7-10-5-3-4-6-12(10)20-9-11/h3-6,11H,7-9H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: ZJOGWDAFBBMTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-[(dimethylcarbamoyl)amino]acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-2-[(dimethylcarbamoyl)amino]acetamide
• Synonyms: N~1~-(3,4-dihydro-2H-chromen-3-yl)-N~2~-[(dimethylamino)carbonyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05438373
• LogD (pH = 7.4): -0.054383855
• Log P: -0.05438372
• Molar Refractivity: 74.1682 cm^3
• Polarizability: 28.591125 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -2.49
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3