2-cyclopropyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 526400
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: c1(nc2c(o1)cc(C(=O)NC[C@@H]1Oc3c(CC1)cccc3)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H20N2O3/c24-20(22-12-16-9-7-13-3-1-2-4-18(13)25-16)15-8-10-17-19(11-15)26-21(23-17)14-5-6-14/h1-4,8,10-11,14,16H,5-7,9,12H2,(H,22,24)/t16-/m1/s1
• InChIKey: GVCDFUIEOCPMPO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4853132
• LogD (pH = 7.4): 3.4853165
• Log P: 3.4853165
• Molar Refractivity: 96.6711 cm^3
• Polarizability: 38.206383 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.86
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4