8-methoxy-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 548132
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(c(=O)c2c(nc1)c(OC)ccc2)C[C@@H]1NCCC1
• Canonical SMILES: COc1cccc2c1ncn(c2=O)C[C@H]1CCCN1
• InChI: InChI=1S/C14H17N3O2/c1-19-12-6-2-5-11-13(12)16-9-17(14(11)18)8-10-4-3-7-15-10/h2,5-6,9-10,15H,3-4,7-8H2,1H3/t10-/m1/s1
• InChIKey: VSLCXLHJQHRHQX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-methoxy-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4-one
• Synonyms: 8-methoxy-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3377593
• LogD (pH = 7.4): -1.8326842
• Log P: 0.8919077
• Molar Refractivity: 74.1949 cm^3
• Polarizability: 27.512098 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -1.99
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3