3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 520831
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O3/c26-22(23-15-20-10-7-18-3-1-2-4-21(18)28-20)24-19-8-5-17(6-9-19)16-25-11-13-27-14-12-25/h1-6,8-9,20H,7,10-16H2,(H2,23,24,26)/t20-/m1/s1
• InChIKey: CMVQYBVYCPNYDF-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6568961
• LogD (pH = 7.4): 2.906882
• Log P: 3.0122569
• Molar Refractivity: 110.2446 cm^3
• Polarizability: 42.02598 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -4.1
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5