1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea

• ChemBase ID: 728684
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCC2c3c(CCO2)cccc3)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-13-7-8-15(26(2,23)24)11-17(13)21-19(22)20-12-18-16-6-4-3-5-14(16)9-10-25-18/h3-8,11,18H,9-10,12H2,1-2H3,(H2,20,21,22)
• InChIKey: WPNHXGDMXKKICT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methanesulfonyl-2-methylphenyl)urea
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2319698
• LogD (pH = 7.4): 2.231969
• Log P: 2.2319698
• Molar Refractivity: 102.1751 cm^3
• Polarizability: 39.101578 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.21
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4