N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 705658
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O4S/c1-12-9-15(10-18(13(12)2)26(20,23)24)19(22)21-11-16-8-7-14-5-3-4-6-17(14)25-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,21,22)(H2,20,23,24)/t16-/m1/s1
• InChIKey: ONDIHRWQAAUAJP-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8687012
• LogD (pH = 7.4): 2.8680694
• Log P: 2.8687096
• Molar Refractivity: 100.4064 cm^3
• Polarizability: 38.818005 Å^3
• Polar Surface Area: 98.49 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: 2.97
• LOG S: -4.47
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 4