N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 683854
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C1(C(=O)NCc2nc3c(c(n2)C)CCCC3)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N3O2/c1-13-16-7-3-4-8-17(16)23-19(22-13)11-21-20(24)15-10-14-6-2-5-9-18(14)25-12-15/h2,5-6,9,15H,3-4,7-8,10-12H2,1H3,(H,21,24)
• InChIKey: VELHBUKDXBRQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.008579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8471918
• LogD (pH = 7.4): 2.8473258
• Log P: 2.8473284
• Molar Refractivity: 95.6741 cm^3
• Polarizability: 36.738926 Å^3
• Polar Surface Area: 64.11 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: 2.95
• LOG S: -4.18
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3