3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide

• ChemBase ID: 588683
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCc1ccc2c(c1)CCCO2)C
• InChI: InChI=1S/C20H23N3O3/c1-13-5-7-16(19(24)21-2)11-17(13)23-20(25)22-12-14-6-8-18-15(10-14)4-3-9-26-18/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: PSLQWCLZROTZAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• IUPAC Traditional name: 3-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)carbamoyl]amino}-N,4-dimethylbenzamide
• Synonyms: 3-({[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]carbonyl}amino)-N,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.344796
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7400832
• LogD (pH = 7.4): 2.740083
• Log P: 2.7400835
• Molar Refractivity: 102.4971 cm^3
• Polarizability: 37.77184 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.97
• LOG S: -4.31
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4