N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 510644
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(NC[C@@H]1Oc2c(CC1)cccc2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H27NO3/c1-22(2,25)13-12-16-6-5-8-18(14-16)21(24)23-15-19-11-10-17-7-3-4-9-20(17)26-19/h3-9,14,19,25H,10-13,15H2,1-2H3,(H,23,24)/t19-/m1/s1
• InChIKey: FKURLTFVDBNHBP-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8988676
• LogD (pH = 7.4): 3.8988678
• Log P: 3.8988678
• Molar Refractivity: 103.395 cm^3
• Polarizability: 39.740505 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.63
• LOG S: -4.88
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6