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

• ChemBase ID: 752237
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(C(=O)NCc2nc3c(c(n2)C)CCCC3)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O3/c1-13-17-5-3-4-6-18(17)24-20(23-13)11-22-21(25)15-9-14-7-8-16(26-2)10-19(14)27-12-15/h7-8,10,15H,3-6,9,11-12H2,1-2H3,(H,22,25)
• InChIKey: USWASZUDFJDJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.879401
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6511078
• LogD (pH = 7.4): 2.6512413
• Log P: 2.6512444
• Molar Refractivity: 102.1373 cm^3
• Polarizability: 39.264656 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -4.23
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 4