N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 567716
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1c2c(c(nc1CNC(=O)C1Cc3c(OCC1)cccc3)C)CCCC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N3O2/c1-14-17-7-3-4-8-18(17)24-20(23-14)13-22-21(25)16-10-11-26-19-9-5-2-6-15(19)12-16/h2,5-6,9,16H,3-4,7-8,10-13H2,1H3,(H,22,25)
• InChIKey: UYWFVUNHQVZLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1214914
• LogD (pH = 7.4): 3.1216257
• Log P: 3.121628
• Molar Refractivity: 100.4291 cm^3
• Polarizability: 38.579697 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: 3.34
• LOG S: -4.61
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3