N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 590294
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC[C@@H]1Oc3c(CC1)cccc3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c1-23-12-22-17-10-14(7-9-16(17)20(23)25)19(24)21-11-15-8-6-13-4-2-3-5-18(13)26-15/h2-5,7,9-10,12,15H,6,8,11H2,1H3,(H,21,24)/t15-/m1/s1
• InChIKey: YJPAGUOBSLZOGX-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2106602
• LogD (pH = 7.4): 2.2110035
• Log P: 2.211008
• Molar Refractivity: 99.9042 cm^3
• Polarizability: 36.498352 Å^3
• Polar Surface Area: 71.0 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: 1.75
• LOG S: -3.24
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 3